1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine

C41H52BrN9O3 — CID 158786312

IUPAC1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCN(Cc4ccccc4)CC3)C2=O)NC#N)c1.O=C(CBr)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H35N7O2.C13H17BrN2O/c1-22-8-7-11-24(18-22)31-28(30-21-29)32-25-12-5-6-13-35(27(25)37)20-26(36)34-16-14-33(15-17-34)19-23-9-3-2-4-10-23;14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12/h2-4,7-11,18,25H,5-6,12-17,19-20H2,1H3,(H2,30,31,32);1-5H,6-11H2
InChIKeyIRSONDLKZHKMLO-UHFFFAOYSA-N
MW798.83 g/mol
LogP4.28
Rot. Bonds9

About 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine

1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine (PubChem CID 158786312) has the molecular formula C41H52BrN9O3 and a molecular weight of 798.83 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
PubChem CID158786312
Molecular FormulaC41H52BrN9O3
Molecular Weight798.83 g/mol
Exact Mass797.34
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCN(Cc4ccccc4)CC3)C2=O)NC#N)c1.O=C(CBr)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H35N7O2.C13H17BrN2O/c1-22-8-7-11-24(18-22)31-28(30-21-29)32-25-12-5-6-13-35(27(25)37)20-26(36)34-16-14-33(15-17-34)19-23-9-3-2-4-10-23;14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12/h2-4,7-11,18,25H,5-6,12-17,19-20H2,1H3,(H2,30,31,32);1-5H,6-11H2
InChIKeyIRSONDLKZHKMLO-UHFFFAOYSA-N
XLogP4.28
TPSA127.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine with MolForge

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Related Compounds

1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 154428196
1-cyano-2-[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690899
1-cyano-2-[1-[2-(2-methylaziridin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690894
N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
CID 20691342
3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577993
1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690560
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
N-benzyl-2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]acetamide
CID 20691310
2-[3-[[(cyanoamino)-[(2-methyl-1-benzofuran-5-yl)amino]methylidene]amino]-2-oxoazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 20690686
1-cyano-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine (CID 158786312) is 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine is Cc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCN(Cc4ccccc4)CC3)C2=O)NC#N)c1.O=C(CBr)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine?
The InChIKey is IRSONDLKZHKMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2.C13H17BrN2O/c1-22-8-7-11-24(18-22)31-28(30-21-29)32-25-12-5-6-13-35(27(25)37)20-26(36)34-16-14-33(15-17-34)19-23-9-3-2-4-10-23;14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12/h2-4,7-11,18,25H,5-6,12-17,19-20H2,1H3,(H2,30,31,32);1-5H,6-11H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine?
1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine has a molecular weight of 798.83 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine is sourced from PubChem (CID 158786312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).