(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

C16H13BrN4O — CID 24992579

IUPAC(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cccc(Br)n1)C(=O)NCc1cccc(N)c1
InChIInChI=1S/C16H13BrN4O/c17-15-6-2-5-14(21-15)8-12(9-18)16(22)20-10-11-3-1-4-13(19)7-11/h1-8H,10,19H2,(H,20,22)/b12-8-
InChIKeyVDMGFULTLWDGCZ-WQLSENKSSA-N
MW357.21 g/mol
LogP2.65
Rot. Bonds4

About (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (PubChem CID 24992579) has the molecular formula C16H13BrN4O and a molecular weight of 357.21 g/mol. Its IUPAC name is (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
PubChem CID24992579
Molecular FormulaC16H13BrN4O
Molecular Weight357.21 g/mol
Exact Mass356.03
IUPAC Name(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cccc(Br)n1)C(=O)NCc1cccc(N)c1
InChIInChI=1S/C16H13BrN4O/c17-15-6-2-5-14(21-15)8-12(9-18)16(22)20-10-11-3-1-4-13(19)7-11/h1-8H,10,19H2,(H,20,22)/b12-8-
InChIKeyVDMGFULTLWDGCZ-WQLSENKSSA-N
XLogP2.65
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromo-2-pyridinyl)-2-cyano-N-[4-(4-hydroxyphenyl)butyl]prop-2-enamide
CID 87170255
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(3S,4S,5R,6S)-3,4,5,6-tetrahydroxy-6-methoxyhexyl]prop-2-enamide
CID 88866429
N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 91226676
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-oxo-1-benzothiophen-6-yl)prop-2-enamide
CID 144671761
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 25017803
(E)-N-[(3Z)-4-amino-3-ethenylhexa-3,5-dien-2-yl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 143606310
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 90986007
(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 46371034
(E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
CID 47203643
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
N-[(3-aminophenyl)methyl]-2-oxoacetamide
CID 89088482

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (CID 24992579) is (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is N#C/C(=C/c1cccc(Br)n1)C(=O)NCc1cccc(N)c1.
What is the InChIKey of (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The InChIKey is VDMGFULTLWDGCZ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H13BrN4O/c17-15-6-2-5-14(21-15)8-12(9-18)16(22)20-10-11-3-1-4-13(19)7-11/h1-8H,10,19H2,(H,20,22)/b12-8-.
What are the key properties of (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide has a molecular weight of 357.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 24992579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).