(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide

C16H17N3O — CID 115342860

IUPAC(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc(N)c1)c1ccncc1
InChIInChI=1S/C16H17N3O/c1-12(14-7-9-18-10-8-14)19-16(20)6-5-13-3-2-4-15(17)11-13/h2-12H,17H2,1H3,(H,19,20)/b6-5+
InChIKeyJVWFVSUWQKWJGJ-AATRIKPKSA-N
MW267.33 g/mol
LogP2.55
Rot. Bonds4

About (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide (PubChem CID 115342860) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
PubChem CID115342860
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc(N)c1)c1ccncc1
InChIInChI=1S/C16H17N3O/c1-12(14-7-9-18-10-8-14)19-16(20)6-5-13-3-2-4-15(17)11-13/h2-12H,17H2,1H3,(H,19,20)/b6-5+
InChIKeyJVWFVSUWQKWJGJ-AATRIKPKSA-N
XLogP2.55
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 ≤ 52.55
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

(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-3-(3-aminophenyl)-N-[(1R)-1-pyridin-3-ylethyl]prop-2-enamide
CID 115344800
(E)-3-(3-aminophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 115344734
(E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide
CID 115344020
(E)-N-[1-(4-aminophenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 175541774
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,N-dimethylpropanamide
CID 115342934
(E)-3-(3-methylphenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791769
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide (CID 115342860) is (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide is CC(NC(=O)/C=C/c1cccc(N)c1)c1ccncc1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
The InChIKey is JVWFVSUWQKWJGJ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12(14-7-9-18-10-8-14)19-16(20)6-5-13-3-2-4-15(17)11-13/h2-12H,17H2,1H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide has a molecular weight of 267.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 115342860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).