(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C16H17N3O — CID 39366180

IUPAC(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCc2ccccn2)cc1N
InChIInChI=1S/C16H17N3O/c1-12-5-6-13(10-15(12)17)7-8-16(20)19-11-14-4-2-3-9-18-14/h2-10H,11,17H2,1H3,(H,19,20)/b8-7+
InChIKeyLDXXWUMKCOBGRZ-BQYQJAHWSA-N
MW267.33 g/mol
LogP2.30
Rot. Bonds4

About (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 39366180) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID39366180
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCc2ccccn2)cc1N
InChIInChI=1S/C16H17N3O/c1-12-5-6-13(10-15(12)17)7-8-16(20)19-11-14-4-2-3-9-18-14/h2-10H,11,17H2,1H3,(H,19,20)/b8-7+
InChIKeyLDXXWUMKCOBGRZ-BQYQJAHWSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
(E)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 886894
(E)-3-(3-amino-4-methylphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 39380497
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
(E)-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 8895534
(E)-3-(2-bromophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 9414496
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
N-(pyridin-2-ylmethyl)hexa-2,4-dienamide
CID 76860381
(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 75407879
4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide
CID 123609120
(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
CID 82044068

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 39366180) is (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCc2ccccn2)cc1N.
What is the InChIKey of (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is LDXXWUMKCOBGRZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-5-6-13(10-15(12)17)7-8-16(20)19-11-14-4-2-3-9-18-14/h2-10H,11,17H2,1H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 267.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 39366180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).