N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide

C27H41N3O — CID 58998936

IUPACN-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(N(CC)CC)cc2)n(CC2CCCCC2)c1C
InChIInChI=1S/C27H41N3O/c1-5-8-18-28-27(31)25-19-26(23-14-16-24(17-15-23)29(6-2)7-3)30(21(25)4)20-22-12-10-9-11-13-22/h14-17,19,22H,5-13,18,20H2,1-4H3,(H,28,31)
InChIKeyLUJXWZLMZPQYAP-UHFFFAOYSA-N
MW423.65 g/mol
LogP6.42
Rot. Bonds10

About N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide

N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide (PubChem CID 58998936) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
PubChem CID58998936
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC NameN-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(N(CC)CC)cc2)n(CC2CCCCC2)c1C
InChIInChI=1S/C27H41N3O/c1-5-8-18-28-27(31)25-19-26(23-14-16-24(17-15-23)29(6-2)7-3)30(21(25)4)20-22-12-10-9-11-13-22/h14-17,19,22H,5-13,18,20H2,1-4H3,(H,28,31)
InChIKeyLUJXWZLMZPQYAP-UHFFFAOYSA-N
XLogP6.42
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
N-butyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 90909354
N-butyl-1-(cyclohexylmethyl)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10074848
5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998991
4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide
CID 70985602
4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 71581686
5-(4-cyanophenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3744019
5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide
CID 146357438
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
CID 71566779

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide (CID 58998936) is N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2ccc(N(CC)CC)cc2)n(CC2CCCCC2)c1C.
What is the InChIKey of N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is LUJXWZLMZPQYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O/c1-5-8-18-28-27(31)25-19-26(23-14-16-24(17-15-23)29(6-2)7-3)30(21(25)4)20-22-12-10-9-11-13-22/h14-17,19,22H,5-13,18,20H2,1-4H3,(H,28,31).
What are the key properties of N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide?
N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 423.65 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58998936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).