(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide

C16H17N3O — CID 115344050

IUPAC(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccc(N)cc2)cn1
InChIInChI=1S/C16H17N3O/c1-12-2-3-14(10-18-12)11-19-16(20)9-6-13-4-7-15(17)8-5-13/h2-10H,11,17H2,1H3,(H,19,20)/b9-6+
InChIKeyJHPWKCVLNYERJK-RMKNXTFCSA-N
MW267.33 g/mol
LogP2.30
Rot. Bonds4

About (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide

(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 115344050) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
PubChem CID115344050
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccc(N)cc2)cn1
InChIInChI=1S/C16H17N3O/c1-12-2-3-14(10-18-12)11-19-16(20)9-6-13-4-7-15(17)8-5-13/h2-10H,11,17H2,1H3,(H,19,20)/b9-6+
InChIKeyJHPWKCVLNYERJK-RMKNXTFCSA-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

(E)-3-(3-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344051
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-N-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 51305933
(E)-3-(4-aminophenyl)-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 115343943
(E)-3-(4-aminophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 106370803
(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide
CID 58319426
(E)-3-(4-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 114181941
(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide
CID 113290891
(E)-3-(3-aminophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]prop-2-enamide
CID 115343636
(E)-3-(4-aminophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 113290978
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide (CID 115344050) is (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide is Cc1ccc(CNC(=O)/C=C/c2ccc(N)cc2)cn1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is JHPWKCVLNYERJK-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-2-3-14(10-18-12)11-19-16(20)9-6-13-4-7-15(17)8-5-13/h2-10H,11,17H2,1H3,(H,19,20)/b9-6+.
What are the key properties of (E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide?
(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]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-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 115344050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).