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

C16H17N3O — CID 115344795

IUPAC(E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/c1ccc(N)cc1)c1ccccn1
InChIInChI=1S/C16H17N3O/c1-12(15-4-2-3-11-18-15)19-16(20)10-7-13-5-8-14(17)9-6-13/h2-12H,17H2,1H3,(H,19,20)/b10-7+/t12-/m1/s1
InChIKeyFMVXIKCWGNBAQY-OFFHKIPUSA-N
MW267.33 g/mol
LogP2.55
Rot. Bonds4

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

(E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide (PubChem CID 115344795) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide
PubChem CID115344795
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/c1ccc(N)cc1)c1ccccn1
InChIInChI=1S/C16H17N3O/c1-12(15-4-2-3-11-18-15)19-16(20)10-7-13-5-8-14(17)9-6-13/h2-12H,17H2,1H3,(H,19,20)/b10-7+/t12-/m1/s1
InChIKeyFMVXIKCWGNBAQY-OFFHKIPUSA-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)-N-[(1S)-1-pyridin-2-ylethyl]but-2-enamide
CID 78979286
(E)-3-(4-aminophenyl)-N-pyridin-2-ylprop-2-enamide
CID 115342586
2-(4-aminophenyl)-2-methyl-N-[(1S)-1-pyridin-2-ylethyl]propanamide
CID 81392052
(E)-3-(4-aminophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 115344286
1-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]cyclopropane-1-carboxamide
CID 103930614
(E)-3-(4-aminophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 106212830
(E)-N-[1-(4-aminophenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 175541774
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
CID 113290901
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
(2S)-2-amino-N-(1-pyridin-2-ylethyl)butanamide
CID 79024975

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide (CID 115344795) is (E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide is C[C@@H](NC(=O)/C=C/c1ccc(N)cc1)c1ccccn1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide?
The InChIKey is FMVXIKCWGNBAQY-OFFHKIPUSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12(15-4-2-3-11-18-15)19-16(20)10-7-13-5-8-14(17)9-6-13/h2-12H,17H2,1H3,(H,19,20)/b10-7+/t12-/m1/s1.
What are the key properties of (E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide?
(E)-3-(4-aminophenyl)-N-[(1R)-1-pyridin-2-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-(4-aminophenyl)-N-[(1R)-1-pyridin-2-ylethyl]prop-2-enamide is sourced from PubChem (CID 115344795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).