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

C14H18BrN3O2 — CID 108898818

IUPAC4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrN3O2/c1-11(19)17-5-7-18(8-6-17)14(20)16-10-12-3-2-4-13(15)9-12/h2-4,9H,5-8,10H2,1H3,(H,16,20)
InChIKeyCTSUMULCVAIGAE-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.82
Rot. Bonds2

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

4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide (PubChem CID 108898818) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
PubChem CID108898818
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrN3O2/c1-11(19)17-5-7-18(8-6-17)14(20)16-10-12-3-2-4-13(15)9-12/h2-4,9H,5-8,10H2,1H3,(H,16,20)
InChIKeyCTSUMULCVAIGAE-UHFFFAOYSA-N
XLogP1.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 108898943
N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60605667
1-[4-[4-[(3-bromophenyl)methylamino]phenyl]piperazin-1-yl]ethanone
CID 4736689
N-[[3-[(morpholine-4-carbonylamino)methyl]phenyl]methyl]morpholine-4-carboxamide
CID 118585548
4-acetyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706314
N-[2-(3-bromophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 108901581

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide (CID 108898818) is 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)NCc2cccc(Br)c2)CC1.
What is the InChIKey of 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is CTSUMULCVAIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-11(19)17-5-7-18(8-6-17)14(20)16-10-12-3-2-4-13(15)9-12/h2-4,9H,5-8,10H2,1H3,(H,16,20).
What are the key properties of 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide?
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 340.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 108898818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).