1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine

C69H72F5N13O6S2 — CID 160962898

IUPAC1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine
SMILESCCNC(=O)Nc1ccc(OC/C(=C/F)CN)cc1.NC/C(=C/F)COc1ccc(-c2nc3ccccc3[nH]2)cc1.NC/C(=C/F)COc1cccc2scnc12.NC/C(=C\F)COc1ccc(-c2nc3ccccc3[nH]2)cc1.NC/C(=C\F)COc1cccc2scnc12
InChIInChI=1S/2C17H16FN3O.C13H18FN3O2.2C11H11FN2OS/c2*18-9-12(10-19)11-22-14-7-5-13(6-8-14)17-20-15-3-1-2-4-16(15)21-17;1-2-16-13(18)17-11-3-5-12(6-4-11)19-9-10(7-14)8-15;2*12-4-8(5-13)6-15-9-2-1-3-10-11(9)14-7-16-10/h2*1-9H,10-11,19H2,(H,20,21);3-7H,2,8-9,15H2,1H3,(H2,16,17,18);2*1-4,7H,5-6,13H2/b12-9+;12-9-;10-7+;8-4+;8-4-
InChIKeySXFSVLOJMUPGID-TTWRFNSESA-N
MW1338.54 g/mol
LogP13.83
Rot. Bonds24

About 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine

1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine (PubChem CID 160962898) has the molecular formula C69H72F5N13O6S2 and a molecular weight of 1338.54 g/mol. Its IUPAC name is 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine
PubChem CID160962898
Molecular FormulaC69H72F5N13O6S2
Molecular Weight1338.54 g/mol
Exact Mass1337.51
IUPAC Name1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine
SMILESCCNC(=O)Nc1ccc(OC/C(=C/F)CN)cc1.NC/C(=C/F)COc1ccc(-c2nc3ccccc3[nH]2)cc1.NC/C(=C/F)COc1cccc2scnc12.NC/C(=C\F)COc1ccc(-c2nc3ccccc3[nH]2)cc1.NC/C(=C\F)COc1cccc2scnc12
InChIInChI=1S/2C17H16FN3O.C13H18FN3O2.2C11H11FN2OS/c2*18-9-12(10-19)11-22-14-7-5-13(6-8-14)17-20-15-3-1-2-4-16(15)21-17;1-2-16-13(18)17-11-3-5-12(6-4-11)19-9-10(7-14)8-15;2*12-4-8(5-13)6-15-9-2-1-3-10-11(9)14-7-16-10/h2*1-9H,10-11,19H2,(H,20,21);3-7H,2,8-9,15H2,1H3,(H2,16,17,18);2*1-4,7H,5-6,13H2/b12-9+;12-9-;10-7+;8-4+;8-4-
InChIKeySXFSVLOJMUPGID-TTWRFNSESA-N
XLogP13.83
TPSA300.52 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001338.54
LogP ≤ 513.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-phenylacetamide;(E)-2-(1H-benzimidazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-3-fluoro-2-[[4-(1H-imidazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;(2E)-2-(fluoromethylidene)-N'-phenylpropane-1,3-diamine;(Z)-3-fluoro-2-(phenylmethoxymethyl)prop-2-en-1-amine;(E)-3-fluoro-2-(phenylmethoxymethyl)prop-2-en-1-amine
CID 159218780

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine?
The IUPAC name of 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine (CID 160962898) is 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine?
The canonical SMILES for 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine is CCNC(=O)Nc1ccc(OC/C(=C/F)CN)cc1.NC/C(=C/F)COc1ccc(-c2nc3ccccc3[nH]2)cc1.NC/C(=C/F)COc1cccc2scnc12.NC/C(=C\F)COc1ccc(-c2nc3ccccc3[nH]2)cc1.NC/C(=C\F)COc1cccc2scnc12.
What is the InChIKey of 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine?
The InChIKey is SXFSVLOJMUPGID-TTWRFNSESA-N. The full InChI is InChI=1S/2C17H16FN3O.C13H18FN3O2.2C11H11FN2OS/c2*18-9-12(10-19)11-22-14-7-5-13(6-8-14)17-20-15-3-1-2-4-16(15)21-17;1-2-16-13(18)17-11-3-5-12(6-4-11)19-9-10(7-14)8-15;2*12-4-8(5-13)6-15-9-2-1-3-10-11(9)14-7-16-10/h2*1-9H,10-11,19H2,(H,20,21);3-7H,2,8-9,15H2,1H3,(H2,16,17,18);2*1-4,7H,5-6,13H2/b12-9+;12-9-;10-7+;8-4+;8-4-.
What are the key properties of 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine?
1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine has a molecular weight of 1338.54 g/mol, XLogP of 13.83, 24 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-3-ethylurea;(Z)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(E)-2-[[4-(1H-benzimidazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;(Z)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine;(E)-2-(1,3-benzothiazol-4-yloxymethyl)-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 160962898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).