4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride

C23H27ClN4O — CID 108886876

IUPAC4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(-n4cccc4)cc3)CC2)c1C.Cl
InChIInChI=1S/C23H26N4O.ClH/c1-18-6-5-7-22(19(18)2)26-14-16-27(17-15-26)23(28)24-20-8-10-21(11-9-20)25-12-3-4-13-25;/h3-13H,14-17H2,1-2H3,(H,24,28);1H
InChIKeyKBACBLRYYNNLIN-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.87
Rot. Bonds3

About 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride

4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 108886876) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride
PubChem CID108886876
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(-n4cccc4)cc3)CC2)c1C.Cl
InChIInChI=1S/C23H26N4O.ClH/c1-18-6-5-7-22(19(18)2)26-14-16-27(17-15-26)23(28)24-20-8-10-21(11-9-20)25-12-3-4-13-25;/h3-13H,14-17H2,1-2H3,(H,24,28);1H
InChIKeyKBACBLRYYNNLIN-UHFFFAOYSA-N
XLogP4.87
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride
CID 108865707
4-(2-methylphenyl)-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111071
4-(2,3-dimethylphenyl)-N-thiophen-2-ylpiperazine-1-carboxamide;hydrochloride
CID 108889235
N-(3H-benzimidazol-5-yl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108886011
4-(2,3-dimethylphenyl)-N-(2-methylpyrazol-3-yl)piperazine-1-carboxamide;hydrochloride
CID 108813826
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745
N-(4-methoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 30938006
N-(4-acetamidophenyl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111849
4-(2,3-dimethylphenyl)-N-(1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 108812009
methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111065
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride (CID 108886876) is 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride is Cc1cccc(N2CCN(C(=O)Nc3ccc(-n4cccc4)cc3)CC2)c1C.Cl.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is KBACBLRYYNNLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.ClH/c1-18-6-5-7-22(19(18)2)26-14-16-27(17-15-26)23(28)24-20-8-10-21(11-9-20)25-12-3-4-13-25;/h3-13H,14-17H2,1-2H3,(H,24,28);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride?
4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 108886876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).