1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea

C23H32ClN3O — CID 3429488

IUPAC1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea
SMILESCC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32ClN3O/c1-18(2)15-27(23(28)25-21-10-4-3-5-11-21)17-22-12-7-13-26(22)16-19-8-6-9-20(24)14-19/h6-9,12-14,18,21H,3-5,10-11,15-17H2,1-2H3,(H,25,28)
InChIKeyLTCHCEKXAOKFRU-UHFFFAOYSA-N
MW401.98 g/mol
LogP5.69
Rot. Bonds7

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea (PubChem CID 3429488) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea
PubChem CID3429488
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea
SMILESCC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32ClN3O/c1-18(2)15-27(23(28)25-21-10-4-3-5-11-21)17-22-12-7-13-26(22)16-19-8-6-9-20(24)14-19/h6-9,12-14,18,21H,3-5,10-11,15-17H2,1-2H3,(H,25,28)
InChIKeyLTCHCEKXAOKFRU-UHFFFAOYSA-N
XLogP5.69
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 810308
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
CID 3429485
3-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 5214315
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3431930
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)butanamide
CID 42763794
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(2-methylpropyl)urea
CID 3910883
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)pentanamide
CID 5095743
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954
2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3965068
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxyacetamide
CID 3972757

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea (CID 3429488) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea is CC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)NC1CCCCC1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea?
The InChIKey is LTCHCEKXAOKFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O/c1-18(2)15-27(23(28)25-21-10-4-3-5-11-21)17-22-12-7-13-26(22)16-19-8-6-9-20(24)14-19/h6-9,12-14,18,21H,3-5,10-11,15-17H2,1-2H3,(H,25,28).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea?
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea has a molecular weight of 401.98 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea is sourced from PubChem (CID 3429488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).