1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea

C27H33N3O2 — CID 53207380

IUPAC1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)N(Cc1cc(C)n(-c2ccccc2)c1C)C1CCCC1
InChIInChI=1S/C27H33N3O2/c1-19-14-15-26(32-4)25(16-19)28-27(31)29(23-10-8-9-11-23)18-22-17-20(2)30(21(22)3)24-12-6-5-7-13-24/h5-7,12-17,23H,8-11,18H2,1-4H3,(H,28,31)
InChIKeyJGTCZVPHOCWAET-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.39
Rot. Bonds6

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

1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 53207380) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
PubChem CID53207380
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
SMILESCOc1ccc(C)cc1NC(=O)N(Cc1cc(C)n(-c2ccccc2)c1C)C1CCCC1
InChIInChI=1S/C27H33N3O2/c1-19-14-15-26(32-4)25(16-19)28-27(31)29(23-10-8-9-11-23)18-22-17-20(2)30(21(22)3)24-12-6-5-7-13-24/h5-7,12-17,23H,8-11,18H2,1-4H3,(H,28,31)
InChIKeyJGTCZVPHOCWAET-UHFFFAOYSA-N
XLogP6.39
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]urea
CID 24730828
3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea
CID 24730832
1-benzyl-1-cyclopropyl-3-(2-fluoro-5-methylphenyl)urea
CID 86987326
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
1-cyclohexyl-3-(2-methoxyphenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 7356916
1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea
CID 97444921
1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)urea
CID 24730796
1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-1-(2-methoxyethyl)-3-(2-methoxy-5-methylphenyl)urea
CID 24730757
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(2-methoxyphenyl)urea
CID 5014615
[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane
CID 91280802
1-[2-(hydroxymethyl)cyclohexyl]-3-(2-methoxy-5-methylphenyl)urea
CID 111636078
1-cyclohexyl-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 110642175

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea?
The IUPAC name of 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea (CID 53207380) is 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea.
What is the SMILES notation for 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea?
The canonical SMILES for 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea is COc1ccc(C)cc1NC(=O)N(Cc1cc(C)n(-c2ccccc2)c1C)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea?
The InChIKey is JGTCZVPHOCWAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19-14-15-26(32-4)25(16-19)28-27(31)29(23-10-8-9-11-23)18-22-17-20(2)30(21(22)3)24-12-6-5-7-13-24/h5-7,12-17,23H,8-11,18H2,1-4H3,(H,28,31).
What are the key properties of 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea?
1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 431.58 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 53207380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).