(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

C17H15BrN4O — CID 108837591

IUPAC(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Br)C(=O)NCc1cccnc1
InChIInChI=1S/C17H15BrN4O/c18-16-6-2-1-5-14(16)11-21-12-15(8-19)17(23)22-10-13-4-3-7-20-9-13/h1-7,9,12,21H,10-11H2,(H,22,23)/b15-12-
InChIKeyHFZVGJZEOOOSPU-QINSGFPZSA-N
MW371.24 g/mol
LogP2.66
Rot. Bonds6

About (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837591) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837591
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC Name(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Br)C(=O)NCc1cccnc1
InChIInChI=1S/C17H15BrN4O/c18-16-6-2-1-5-14(16)11-21-12-15(8-19)17(23)22-10-13-4-3-7-20-9-13/h1-7,9,12,21H,10-11H2,(H,22,23)/b15-12-
InChIKeyHFZVGJZEOOOSPU-QINSGFPZSA-N
XLogP2.66
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 52.66
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-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108841409
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
CID 108837583
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837606
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837338
(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837414
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855430
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837388

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837591) is (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C/NCc1ccccc1Br)C(=O)NCc1cccnc1.
What is the InChIKey of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is HFZVGJZEOOOSPU-QINSGFPZSA-N. The full InChI is InChI=1S/C17H15BrN4O/c18-16-6-2-1-5-14(16)11-21-12-15(8-19)17(23)22-10-13-4-3-7-20-9-13/h1-7,9,12,21H,10-11H2,(H,22,23)/b15-12-.
What are the key properties of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 371.24 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).