N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C24H22BrN3O3 — CID 87047414

IUPACN-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccc(N)c2)cc1Br
InChIInChI=1S/C24H22BrN3O3/c1-31-22-11-10-16(13-20(22)25)14-21(28-23(29)18-7-3-2-4-8-18)24(30)27-15-17-6-5-9-19(26)12-17/h2-14H,15,26H2,1H3,(H,27,30)(H,28,29)/b21-14-
InChIKeyKUSVNCZAIUKXLP-STZFKDTASA-N
MW480.36 g/mol
LogP4.13
Rot. Bonds7

About N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 87047414) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID87047414
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC NameN-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccc(N)c2)cc1Br
InChIInChI=1S/C24H22BrN3O3/c1-31-22-11-10-16(13-20(22)25)14-21(28-23(29)18-7-3-2-4-8-18)24(30)27-15-17-6-5-9-19(26)12-17/h2-14H,15,26H2,1H3,(H,27,30)(H,28,29)/b21-14-
InChIKeyKUSVNCZAIUKXLP-STZFKDTASA-N
XLogP4.13
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 87047412
N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047411
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059503
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1345628
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 87047414) is N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccc(N)c2)cc1Br.
What is the InChIKey of N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KUSVNCZAIUKXLP-STZFKDTASA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-31-22-11-10-16(13-20(22)25)14-21(28-23(29)18-7-3-2-4-8-18)24(30)27-15-17-6-5-9-19(26)12-17/h2-14H,15,26H2,1H3,(H,27,30)(H,28,29)/b21-14-.
What are the key properties of N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 480.36 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 87047414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).