1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea

C20H27N3O — CID 110642175

IUPAC1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NC2CCCCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H27N3O/c1-15-13-17(16(2)23(15)19-11-7-4-8-12-19)14-21-20(24)22-18-9-5-3-6-10-18/h4,7-8,11-13,18H,3,5-6,9-10,14H2,1-2H3,(H2,21,22,24)
InChIKeyKOSXYVOWWCCMSU-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.23
Rot. Bonds4

About 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea

1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea (PubChem CID 110642175) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
PubChem CID110642175
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)NC2CCCCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H27N3O/c1-15-13-17(16(2)23(15)19-11-7-4-8-12-19)14-21-20(24)22-18-9-5-3-6-10-18/h4,7-8,11-13,18H,3,5-6,9-10,14H2,1-2H3,(H2,21,22,24)
InChIKeyKOSXYVOWWCCMSU-UHFFFAOYSA-N
XLogP4.23
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]cyclobutanecarboxamide
CID 110642184
1-cyclohexyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
CID 110641769
1-cyclopentyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
CID 110775535
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110642182
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea
CID 113081782
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928640
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylmethanamine
CID 43090175
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid
CID 61499817
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-methylpropan-2-amine
CID 43154800

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea (CID 110642175) is 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea is Cc1cc(CNC(=O)NC2CCCCC2)c(C)n1-c1ccccc1.
What is the InChIKey of 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
The InChIKey is KOSXYVOWWCCMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-13-17(16(2)23(15)19-11-7-4-8-12-19)14-21-20(24)22-18-9-5-3-6-10-18/h4,7-8,11-13,18H,3,5-6,9-10,14H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea?
1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea has a molecular weight of 325.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 110642175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).