(Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide

C16H13BrN4O — CID 108814930

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccn1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN4O/c17-13-4-6-14(7-5-13)21-16(22)12(9-18)10-19-11-15-3-1-2-8-20-15/h1-8,10,19H,11H2,(H,21,22)/b12-10-
InChIKeyDNDQZRCMRIFFLQ-BENRWUELSA-N
MW357.21 g/mol
LogP2.98
Rot. Bonds5

About (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide

(Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide (PubChem CID 108814930) has the molecular formula C16H13BrN4O and a molecular weight of 357.21 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide
PubChem CID108814930
Molecular FormulaC16H13BrN4O
Molecular Weight357.21 g/mol
Exact Mass356.03
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccn1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN4O/c17-13-4-6-14(7-5-13)21-16(22)12(9-18)10-19-11-15-3-1-2-8-20-15/h1-8,10,19H,11H2,(H,21,22)/b12-10-
InChIKeyDNDQZRCMRIFFLQ-BENRWUELSA-N
XLogP2.98
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyridin-2-ylmethylamino)prop-2-enamide
CID 108842938
(Z)-N-(4-bromophenyl)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108816011
4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
CID 108845918
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820853
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethylamino)prop-2-enenitrile
CID 108861898
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
(Z)-2-cyano-N-(4-propan-2-ylphenyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108820717
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849850
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide (CID 108814930) is (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide is N#C/C(=C/NCc1ccccn1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide?
The InChIKey is DNDQZRCMRIFFLQ-BENRWUELSA-N. The full InChI is InChI=1S/C16H13BrN4O/c17-13-4-6-14(7-5-13)21-16(22)12(9-18)10-19-11-15-3-1-2-8-20-15/h1-8,10,19H,11H2,(H,21,22)/b12-10-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide has a molecular weight of 357.21 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108814930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).