N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

C21H25BrN4O — CID 18292295

IUPACN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESC/C(=N\NC(=O)CCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN4O/c1-17(18-7-9-19(22)10-8-18)23-24-21(27)11-12-25-13-15-26(16-14-25)20-5-3-2-4-6-20/h2-10H,11-16H2,1H3,(H,24,27)/b23-17+
InChIKeyPBIJOHCGEZRUEL-HAVVHWLPSA-N
MW429.36 g/mol
LogP3.50
Rot. Bonds6

About N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 18292295) has the molecular formula C21H25BrN4O and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID18292295
Molecular FormulaC21H25BrN4O
Molecular Weight429.36 g/mol
Exact Mass428.12
IUPAC NameN-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESC/C(=N\NC(=O)CCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN4O/c1-17(18-7-9-19(22)10-8-18)23-24-21(27)11-12-25-13-15-26(16-14-25)20-5-3-2-4-6-20/h2-10H,11-16H2,1H3,(H,24,27)/b23-17+
InChIKeyPBIJOHCGEZRUEL-HAVVHWLPSA-N
XLogP3.50
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[1-(4-bromophenyl)ethylideneamino]-2-phenylacetamide
CID 780756
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
CID 82124984
N-(cyclohexylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 7955784
N'-[2-(4-acetylphenoxy)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7891748
N-[(4-fluorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692829
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 6132667
N-[1-(4-bromophenyl)ethylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 697308
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 135852632
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
N-(4-tert-butylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027175

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (CID 18292295) is N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is C/C(=N\NC(=O)CCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is PBIJOHCGEZRUEL-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H25BrN4O/c1-17(18-7-9-19(22)10-8-18)23-24-21(27)11-12-25-13-15-26(16-14-25)20-5-3-2-4-6-20/h2-10H,11-16H2,1H3,(H,24,27)/b23-17+.
What are the key properties of N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 429.36 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 18292295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).