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

C24H20BrN3O — CID 108840581

IUPAC(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Br)cc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20BrN3O/c25-22-13-11-18(12-14-22)16-27-17-21(15-26)24(29)28-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,17,23,27H,16H2,(H,28,29)/b21-17-
InChIKeyAAKYDYVXMATECF-FXBPSFAMSA-N
MW446.35 g/mol
LogP4.85
Rot. Bonds7

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

(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide (PubChem CID 108840581) has the molecular formula C24H20BrN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
PubChem CID108840581
Molecular FormulaC24H20BrN3O
Molecular Weight446.35 g/mol
Exact Mass445.08
IUPAC Name(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Br)cc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20BrN3O/c25-22-13-11-18(12-14-22)16-27-17-21(15-26)24(29)28-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,17,23,27H,16H2,(H,28,29)/b21-17-
InChIKeyAAKYDYVXMATECF-FXBPSFAMSA-N
XLogP4.85
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848732
(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854690
(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108840461
4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846121
(Z)-N-benzhydryl-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108840582
(Z)-N-benzhydryl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108840489
2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
3-(benzylamino)-2-cyano-N-ethylprop-2-enamide
CID 71410822
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845747
(E)-3-(benzylamino)-N-(benzylcarbamoyl)-2-cyanoprop-2-enamide
CID 56696194

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide (CID 108840581) is (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide is N#C/C(=C/NCc1ccc(Br)cc1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide?
The InChIKey is AAKYDYVXMATECF-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H20BrN3O/c25-22-13-11-18(12-14-22)16-27-17-21(15-26)24(29)28-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,17,23,27H,16H2,(H,28,29)/b21-17-.
What are the key properties of (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide?
(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide has a molecular weight of 446.35 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108840581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).