N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine

C19H21FN4O3 — CID 162496703

IUPACN-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine
SMILESCc1cc(CNc2nc3ccc(OC/C(=C/F)CNO)cc3o2)cc(C)n1
InChIInChI=1S/C19H21FN4O3/c1-12-5-14(6-13(2)23-12)9-21-19-24-17-4-3-16(7-18(17)27-19)26-11-15(8-20)10-22-25/h3-8,22,25H,9-11H2,1-2H3,(H,21,24)/b15-8+
InChIKeyULLSPRIFSONYGW-OVCLIPMQSA-N
MW372.40 g/mol
LogP3.66
Rot. Bonds8

About N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine

N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine (PubChem CID 162496703) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine.

Molecular Properties

Compound NameN-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine
PubChem CID162496703
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC NameN-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine
SMILESCc1cc(CNc2nc3ccc(OC/C(=C/F)CNO)cc3o2)cc(C)n1
InChIInChI=1S/C19H21FN4O3/c1-12-5-14(6-13(2)23-12)9-21-19-24-17-4-3-16(7-18(17)27-19)26-11-15(8-20)10-22-25/h3-8,22,25H,9-11H2,1-2H3,(H,21,24)/b15-8+
InChIKeyULLSPRIFSONYGW-OVCLIPMQSA-N
XLogP3.66
TPSA92.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 146454282
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-benzyl-1,3-benzoxazol-2-amine
CID 146454125
tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 156778613
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 146453911
5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one
CID 170909441
tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 175141804
tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 166884364
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454073
6-[(2E)-2-(fluoromethylidene)butoxy]-N-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-amine
CID 163444150
tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 175147407
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2-methoxy-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
CID 146454076

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine?
The IUPAC name of N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine (CID 162496703) is N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine.
What is the SMILES notation for N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine?
The canonical SMILES for N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine is Cc1cc(CNc2nc3ccc(OC/C(=C/F)CNO)cc3o2)cc(C)n1.
What is the InChIKey of N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine?
The InChIKey is ULLSPRIFSONYGW-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-12-5-14(6-13(2)23-12)9-21-19-24-17-4-3-16(7-18(17)27-19)26-11-15(8-20)10-22-25/h3-8,22,25H,9-11H2,1-2H3,(H,21,24)/b15-8+.
What are the key properties of N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine?
N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine has a molecular weight of 372.40 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]hydroxylamine is sourced from PubChem (CID 162496703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).