4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide

C19H22BrN3O — CID 108898851

IUPAC4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22BrN3O/c20-18-8-4-7-17(13-18)14-21-19(24)23-11-9-22(10-12-23)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,21,24)
InChIKeyKRONYCODXRYVEM-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.48
Rot. Bonds4

About 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide

4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide (PubChem CID 108898851) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
PubChem CID108898851
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22BrN3O/c20-18-8-4-7-17(13-18)14-21-19(24)23-11-9-22(10-12-23)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,21,24)
InChIKeyKRONYCODXRYVEM-UHFFFAOYSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 108898943
4-benzyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxamide
CID 60570095

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide (CID 108898851) is 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1cccc(Br)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is KRONYCODXRYVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c20-18-8-4-7-17(13-18)14-21-19(24)23-11-9-22(10-12-23)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,21,24).
What are the key properties of 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 388.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 108898851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).