1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea

C23H32ClN3O — CID 3624305

IUPAC1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea
SMILESCCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32ClN3O/c1-2-3-15-27(23(28)25-20-11-5-4-6-12-20)18-21-13-9-16-26(21)17-19-10-7-8-14-22(19)24/h7-10,13-14,16,20H,2-6,11-12,15,17-18H2,1H3,(H,25,28)
InChIKeyOVAHFMOASZQJIH-UHFFFAOYSA-N
MW401.98 g/mol
LogP5.83
Rot. Bonds8

About 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea

1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea (PubChem CID 3624305) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea
PubChem CID3624305
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea
SMILESCCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C23H32ClN3O/c1-2-3-15-27(23(28)25-20-11-5-4-6-12-20)18-21-13-9-16-26(21)17-19-10-7-8-14-22(19)24/h7-10,13-14,16,20H,2-6,11-12,15,17-18H2,1H3,(H,25,28)
InChIKeyOVAHFMOASZQJIH-UHFFFAOYSA-N
XLogP5.83
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 3928707
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopropanecarboxamide
CID 42764244
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 5176645
N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762963
4-[[butyl-[(2-chlorophenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024885
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-(propylamino)acetamide
CID 42768565
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3951622
4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4617611
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide
CID 3970060
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclohexanamine
CID 42761712

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea?
The IUPAC name of 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea (CID 3624305) is 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea?
The canonical SMILES for 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea is CCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)NC1CCCCC1.
What is the InChIKey of 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea?
The InChIKey is OVAHFMOASZQJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O/c1-2-3-15-27(23(28)25-20-11-5-4-6-12-20)18-21-13-9-16-26(21)17-19-10-7-8-14-22(19)24/h7-10,13-14,16,20H,2-6,11-12,15,17-18H2,1H3,(H,25,28).
What are the key properties of 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea?
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea has a molecular weight of 401.98 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexylurea is sourced from PubChem (CID 3624305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).