4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide

C19H20BrN3O2 — CID 6382480

IUPAC4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)NCCc1ccccc1)=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2/c1-14(22-23-19(25)16-7-9-17(20)10-8-16)13-18(24)21-12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)(H,23,25)/b22-14-
InChIKeyFGUSBEKCPCXNIN-HMAPJEAMSA-N
MW402.29 g/mol
LogP3.30
Rot. Bonds7

About 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide

4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide (PubChem CID 6382480) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide
PubChem CID6382480
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)NCCc1ccccc1)=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2/c1-14(22-23-19(25)16-7-9-17(20)10-8-16)13-18(24)21-12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)(H,23,25)/b22-14-
InChIKeyFGUSBEKCPCXNIN-HMAPJEAMSA-N
XLogP3.30
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
CID 7563691
N-(2-hydroxyethyl)-N'-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]oxamide
CID 92540253
N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 4585260
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
2-(4-bromophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]acetamide
CID 112993255
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
CID 3481558
4-bromo-N-(4-methylpentan-2-ylideneamino)benzamide
CID 3098198
4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607477
N-[1-(4-bromophenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933030
N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3130009
4-fluoro-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 847534

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide (CID 6382480) is 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide is C/C(CC(=O)NCCc1ccccc1)=N/NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide?
The InChIKey is FGUSBEKCPCXNIN-HMAPJEAMSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-14(22-23-19(25)16-7-9-17(20)10-8-16)13-18(24)21-12-11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)(H,23,25)/b22-14-.
What are the key properties of 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide?
4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide has a molecular weight of 402.29 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 6382480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).