1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide

C22H31N4O+ — CID 9298756

IUPAC1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3cc(C)n(C4CC4)c3C)cc2)CC1
InChIInChI=1S/C22H30N4O/c1-4-24-11-13-25(14-12-24)19-7-5-18(6-8-19)23-22(27)21-15-16(2)26(17(21)3)20-9-10-20/h5-8,15,20H,4,9-14H2,1-3H3,(H,23,27)/p+1
InChIKeyHVPFADKLRYHIOX-UHFFFAOYSA-O
MW367.52 g/mol
LogP2.42
Rot. Bonds5

About 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide

1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 9298756) has the molecular formula C22H31N4O+ and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID9298756
Molecular FormulaC22H31N4O+
Molecular Weight367.52 g/mol
Exact Mass367.25
IUPAC Name1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3cc(C)n(C4CC4)c3C)cc2)CC1
InChIInChI=1S/C22H30N4O/c1-4-24-11-13-25(14-12-24)19-7-5-18(6-8-19)23-22(27)21-15-16(2)26(17(21)3)20-9-10-20/h5-8,15,20H,4,9-14H2,1-3H3,(H,23,27)/p+1
InChIKeyHVPFADKLRYHIOX-UHFFFAOYSA-O
XLogP2.42
TPSA41.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2,5-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 17471885
2-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methylbenzamide
CID 6965027
4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7106083
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 39964628
4-chloro-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9291780
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 18224843
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-pyrrol-1-ylbenzamide
CID 9326856
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9291506
1-cyclohexyl-2,5-dimethyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrrole-3-carboxamide
CID 55970820
methyl 2-[4-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]phenoxy]acetate
CID 55962259
1-cyclopropyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 71943860

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide (CID 9298756) is 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide is CC[NH+]1CCN(c2ccc(NC(=O)c3cc(C)n(C4CC4)c3C)cc2)CC1.
What is the InChIKey of 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is HVPFADKLRYHIOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N4O/c1-4-24-11-13-25(14-12-24)19-7-5-18(6-8-19)23-22(27)21-15-16(2)26(17(21)3)20-9-10-20/h5-8,15,20H,4,9-14H2,1-3H3,(H,23,27)/p+1.
What are the key properties of 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 9298756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).