2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride

C22H33ClN4O — CID 119392391

IUPAC2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCCCN2CCNCC2)c(C)n1C(C)c1ccccc1.Cl
InChIInChI=1S/C22H32N4O.ClH/c1-17-16-21(19(3)26(17)18(2)20-8-5-4-6-9-20)22(27)24-10-7-13-25-14-11-23-12-15-25;/h4-6,8-9,16,18,23H,7,10-15H2,1-3H3,(H,24,27);1H
InChIKeyDCIYFHSBMFOOSY-UHFFFAOYSA-N
MW404.99 g/mol
LogP3.16
Rot. Bonds7

About 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride

2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride (PubChem CID 119392391) has the molecular formula C22H33ClN4O and a molecular weight of 404.99 g/mol. Its IUPAC name is 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
PubChem CID119392391
Molecular FormulaC22H33ClN4O
Molecular Weight404.99 g/mol
Exact Mass404.23
IUPAC Name2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCCCN2CCNCC2)c(C)n1C(C)c1ccccc1.Cl
InChIInChI=1S/C22H32N4O.ClH/c1-17-16-21(19(3)26(17)18(2)20-8-5-4-6-9-20)22(27)24-10-7-13-25-14-11-23-12-15-25;/h4-6,8-9,16,18,23H,7,10-15H2,1-3H3,(H,24,27);1H
InChIKeyDCIYFHSBMFOOSY-UHFFFAOYSA-N
XLogP3.16
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)propyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78873990
N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78871210
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208
2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 119393360
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216
3-methyl-2-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391045
N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide
CID 119393290
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
N-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpropylamino)ethyl]benzamide;hydrochloride
CID 119390719
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390862
2,3-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443287

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride (CID 119392391) is 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)NCCCN2CCNCC2)c(C)n1C(C)c1ccccc1.Cl.
What is the InChIKey of 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride?
The InChIKey is DCIYFHSBMFOOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.ClH/c1-17-16-21(19(3)26(17)18(2)20-8-5-4-6-9-20)22(27)24-10-7-13-25-14-11-23-12-15-25;/h4-6,8-9,16,18,23H,7,10-15H2,1-3H3,(H,24,27);1H.
What are the key properties of 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride?
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride has a molecular weight of 404.99 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119392391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).