2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide

C21H23FN4O3 — CID 146454013

IUPAC2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide
SMILESCNC(=O)CN(Cc1ccccc1)c1nc2ccc(OC/C(=C/F)CN)cc2o1
InChIInChI=1S/C21H23FN4O3/c1-24-20(27)13-26(12-15-5-3-2-4-6-15)21-25-18-8-7-17(9-19(18)29-21)28-14-16(10-22)11-23/h2-10H,11-14,23H2,1H3,(H,24,27)/b16-10+
InChIKeyNARYSIKIRJZCQO-MHWRWJLKSA-N
MW398.44 g/mol
LogP2.77
Rot. Bonds9

About 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide

2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide (PubChem CID 146454013) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide
PubChem CID146454013
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide
SMILESCNC(=O)CN(Cc1ccccc1)c1nc2ccc(OC/C(=C/F)CN)cc2o1
InChIInChI=1S/C21H23FN4O3/c1-24-20(27)13-26(12-15-5-3-2-4-6-15)21-25-18-8-7-17(9-19(18)29-21)28-14-16(10-22)11-23/h2-10H,11-14,23H2,1H3,(H,24,27)/b16-10+
InChIKeyNARYSIKIRJZCQO-MHWRWJLKSA-N
XLogP2.77
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide?
The IUPAC name of 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide (CID 146454013) is 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide?
The canonical SMILES for 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide is CNC(=O)CN(Cc1ccccc1)c1nc2ccc(OC/C(=C/F)CN)cc2o1.
What is the InChIKey of 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide?
The InChIKey is NARYSIKIRJZCQO-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-24-20(27)13-26(12-15-5-3-2-4-6-15)21-25-18-8-7-17(9-19(18)29-21)28-14-16(10-22)11-23/h2-10H,11-14,23H2,1H3,(H,24,27)/b16-10+.
What are the key properties of 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide?
2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide has a molecular weight of 398.44 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]-benzylamino]-N-methylacetamide is sourced from PubChem (CID 146454013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).