1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide

C23H31ClN4O2 — CID 52711859

IUPAC1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide
SMILESCCCNC(=O)CN1CCC(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C23H31ClN4O2/c1-4-11-25-22(29)15-27-12-9-19(10-13-27)26-23(30)21-14-16(2)28(17(21)3)20-7-5-18(24)6-8-20/h5-8,14,19H,4,9-13,15H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyHFXLYIHTOOEJIC-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.47
Rot. Bonds7

About 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide

1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide (PubChem CID 52711859) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide
PubChem CID52711859
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide
SMILESCCCNC(=O)CN1CCC(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C23H31ClN4O2/c1-4-11-25-22(29)15-27-12-9-19(10-13-27)26-23(30)21-14-16(2)28(17(21)3)20-7-5-18(24)6-8-20/h5-8,14,19H,4,9-13,15H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyHFXLYIHTOOEJIC-UHFFFAOYSA-N
XLogP3.47
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminocyclohexyl)-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119474321
ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 7708936
1-(3-bromophenyl)-2,5-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrrole-3-carboxamide
CID 52710868
3-fluoro-4-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 39145303
2-amino-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 119946633
1-(4-chlorophenyl)-2,5-dimethyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide
CID 120602268
2-hydroxy-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55842838
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]butanamide
CID 55658400
2-(3-chlorophenoxy)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]propanamide
CID 55658570
1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine
CID 122431050
N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 35558175
1-(4-methoxyphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55978323

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide (CID 52711859) is 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide is CCCNC(=O)CN1CCC(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is HFXLYIHTOOEJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-4-11-25-22(29)15-27-12-9-19(10-13-27)26-23(30)21-14-16(2)28(17(21)3)20-7-5-18(24)6-8-20/h5-8,14,19H,4,9-13,15H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide?
1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 52711859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).