N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide

C14H20BrN3O — CID 115178038

IUPACN-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide
SMILESCN1CCNC(C(=O)N(C)Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H20BrN3O/c1-17-7-6-16-13(10-17)14(19)18(2)9-11-4-3-5-12(15)8-11/h3-5,8,13,16H,6-7,9-10H2,1-2H3
InChIKeyHPIKXTYJCJLSFT-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.31
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide

N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide (PubChem CID 115178038) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide
PubChem CID115178038
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide
SMILESCN1CCNC(C(=O)N(C)Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H20BrN3O/c1-17-7-6-16-13(10-17)14(19)18(2)9-11-4-3-5-12(15)8-11/h3-5,8,13,16H,6-7,9-10H2,1-2H3
InChIKeyHPIKXTYJCJLSFT-UHFFFAOYSA-N
XLogP1.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717187
N,4-dimethyl-N-(2-phenylethyl)piperazine-2-carboxamide
CID 115178084
N-[(3-bromophenyl)methyl]-N-methyl-1-(4-methylpiperazin-2-yl)methanamine
CID 115238727
N,4-dimethyl-N-[(2-methylphenyl)methyl]piperazine-2-carboxamide
CID 115178034
N-[(2-fluorophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide
CID 115178036
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
N,4-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-2-carboxamide
CID 115178047
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
N-[(3-bromophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 63143655
(2R)-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367542
(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 104900946
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide (CID 115178038) is N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide is CN1CCNC(C(=O)N(C)Cc2cccc(Br)c2)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide?
The InChIKey is HPIKXTYJCJLSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-17-7-6-16-13(10-17)14(19)18(2)9-11-4-3-5-12(15)8-11/h3-5,8,13,16H,6-7,9-10H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide?
N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide has a molecular weight of 326.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide is sourced from PubChem (CID 115178038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).