N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide

C13H18BrN3O — CID 82095179

IUPACN-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H18BrN3O/c14-12-3-1-2-11(10-12)4-5-16-13(18)17-8-6-15-7-9-17/h1-3,10,15H,4-9H2,(H,16,18)
InChIKeyBLGQOKFSXNCXMA-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.61
Rot. Bonds3

About N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide

N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 82095179) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
PubChem CID82095179
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC NameN-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
SMILESO=C(NCCc1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H18BrN3O/c14-12-3-1-2-11(10-12)4-5-16-13(18)17-8-6-15-7-9-17/h1-3,10,15H,4-9H2,(H,16,18)
InChIKeyBLGQOKFSXNCXMA-UHFFFAOYSA-N
XLogP1.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 108901581
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108901769
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
N-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 82086575
1-[2-(3-bromophenyl)ethyl]piperazine
CID 53407154
2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine
CID 115230159
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
CID 82095210
N-[2-(5-bromothiophen-2-yl)ethyl]piperazine-1-carboxamide
CID 115171594
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide (CID 82095179) is N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide is O=C(NCCc1cccc(Br)c1)N1CCNCC1.
What is the InChIKey of N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is BLGQOKFSXNCXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-12-3-1-2-11(10-12)4-5-16-13(18)17-8-6-15-7-9-17/h1-3,10,15H,4-9H2,(H,16,18).
What are the key properties of N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide?
N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 82095179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).