N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide

C25H38N4O — CID 78871210

IUPACN-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
SMILESCCN1CCN(CCCCNC(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1
InChIInChI=1S/C25H38N4O/c1-5-27-15-17-28(18-16-27)14-10-9-13-26-25(30)24-19-20(2)29(22(24)4)21(3)23-11-7-6-8-12-23/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H,26,30)
InChIKeyAHZZOZXCDLMWPK-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.86
Rot. Bonds9

About N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide

N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide (PubChem CID 78871210) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
PubChem CID78871210
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
SMILESCCN1CCN(CCCCNC(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1
InChIInChI=1S/C25H38N4O/c1-5-27-15-17-28(18-16-27)14-10-9-13-26-25(30)24-19-20(2)29(22(24)4)21(3)23-11-7-6-8-12-23/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H,26,30)
InChIKeyAHZZOZXCDLMWPK-UHFFFAOYSA-N
XLogP3.86
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
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
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531
propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914
N-[5-(4-ethylpiperazin-1-yl)pentyl]-2-fluorobenzamide
CID 110444095
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 60553495
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674947
N-(2,3-dihydro-1H-inden-2-ylsulfonyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 167871198

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide (CID 78871210) is N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide is CCN1CCN(CCCCNC(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The InChIKey is AHZZOZXCDLMWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O/c1-5-27-15-17-28(18-16-27)14-10-9-13-26-25(30)24-19-20(2)29(22(24)4)21(3)23-11-7-6-8-12-23/h6-8,11-12,19,21H,5,9-10,13-18H2,1-4H3,(H,26,30).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide has a molecular weight of 410.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 78871210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).