(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide

C19H16BrN3O2 — CID 108856549

IUPAC(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1
InChIInChI=1S/C19H16BrN3O2/c1-13(24)14-6-8-17(9-7-14)23-19(25)16(10-21)12-22-11-15-4-2-3-5-18(15)20/h2-9,12,22H,11H2,1H3,(H,23,25)/b16-12-
InChIKeyMGGMSKRCBHGOGB-VBKFSLOCSA-N
MW398.26 g/mol
LogP3.79
Rot. Bonds6

About (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide

(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide (PubChem CID 108856549) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
PubChem CID108856549
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1
InChIInChI=1S/C19H16BrN3O2/c1-13(24)14-6-8-17(9-7-14)23-19(25)16(10-21)12-22-11-15-4-2-3-5-18(15)20/h2-9,12,22H,11H2,1H3,(H,23,25)/b16-12-
InChIKeyMGGMSKRCBHGOGB-VBKFSLOCSA-N
XLogP3.79
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.79
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)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820853
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855430
(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860604
(Z)-N-(4-acetylphenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108856550
(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108856416
(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
CID 108856267
(Z)-N-(3-acetylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856646
(Z)-N-(4-acetylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108856435
(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 108834620
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
(Z)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide (CID 108856549) is (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide is CC(=O)c1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1.
What is the InChIKey of (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide?
The InChIKey is MGGMSKRCBHGOGB-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-13(24)14-6-8-17(9-7-14)23-19(25)16(10-21)12-22-11-15-4-2-3-5-18(15)20/h2-9,12,22H,11H2,1H3,(H,23,25)/b16-12-.
What are the key properties of (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide?
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide has a molecular weight of 398.26 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).