N-[(2-bromophenyl)methyl]piperazine-1-carboxamide

C12H16BrN3O — CID 83559377

IUPACN-[(2-bromophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1Br)N1CCNCC1
InChIInChI=1S/C12H16BrN3O/c13-11-4-2-1-3-10(11)9-15-12(17)16-7-5-14-6-8-16/h1-4,14H,5-9H2,(H,15,17)
InChIKeyOWFDMGROOKQMGJ-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.56
Rot. Bonds2

About N-[(2-bromophenyl)methyl]piperazine-1-carboxamide

N-[(2-bromophenyl)methyl]piperazine-1-carboxamide (PubChem CID 83559377) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]piperazine-1-carboxamide
PubChem CID83559377
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC NameN-[(2-bromophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1Br)N1CCNCC1
InChIInChI=1S/C12H16BrN3O/c13-11-4-2-1-3-10(11)9-15-12(17)16-7-5-14-6-8-16/h1-4,14H,5-9H2,(H,15,17)
InChIKeyOWFDMGROOKQMGJ-UHFFFAOYSA-N
XLogP1.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897872
tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 54156094
N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 115171561
N-[(2-bromophenyl)methyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 69207371
1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63149203
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
N-[(2-bromophenyl)methyl]-2-methylpiperidine-1-carboxamide
CID 108897902
N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 82091281
N-[2-(aminomethyl)phenyl]piperazine-1-carboxamide
CID 174500073

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]piperazine-1-carboxamide (CID 83559377) is N-[(2-bromophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccccc1Br)N1CCNCC1.
What is the InChIKey of N-[(2-bromophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is OWFDMGROOKQMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-11-4-2-1-3-10(11)9-15-12(17)16-7-5-14-6-8-16/h1-4,14H,5-9H2,(H,15,17).
What are the key properties of N-[(2-bromophenyl)methyl]piperazine-1-carboxamide?
N-[(2-bromophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 83559377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).