4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide

C16H25BrN4O — CID 113105872

IUPAC4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)NCCN(C)C)CC2)ccc1Br
InChIInChI=1S/C16H25BrN4O/c1-13-12-14(4-5-15(13)17)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22)
InChIKeyBBBWKMFICGZIQF-UHFFFAOYSA-N
MW369.31 g/mol
LogP2.15
Rot. Bonds4

About 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide

4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide (PubChem CID 113105872) has the molecular formula C16H25BrN4O and a molecular weight of 369.31 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
PubChem CID113105872
Molecular FormulaC16H25BrN4O
Molecular Weight369.31 g/mol
Exact Mass368.12
IUPAC Name4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)NCCN(C)C)CC2)ccc1Br
InChIInChI=1S/C16H25BrN4O/c1-13-12-14(4-5-15(13)17)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22)
InChIKeyBBBWKMFICGZIQF-UHFFFAOYSA-N
XLogP2.15
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105384
4-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 14763494
4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 14763476
4-(3-acetamidophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105854
4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103702
4-(3,4-difluorophenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106366
N-[2-(dimethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide;hydrochloride
CID 22163785
4-(3-chlorophenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 22107953
N-[3-(dimethylamino)propyl]-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113106335
N-[2-(dimethylamino)ethyl]-4-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 113105867
4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108746
N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113109947

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide (CID 113105872) is 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide is Cc1cc(N2CCN(C(=O)NCCN(C)C)CC2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
The InChIKey is BBBWKMFICGZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O/c1-13-12-14(4-5-15(13)17)20-8-10-21(11-9-20)16(22)18-6-7-19(2)3/h4-5,12H,6-11H2,1-3H3,(H,18,22).
What are the key properties of 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide?
4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 369.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 113105872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).