1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea

C24H28ClN3O3 — CID 3570466

IUPAC1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea
SMILESCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C24H28ClN3O3/c1-4-10-28(24(29)26-20-13-22(30-2)15-23(14-20)31-3)17-21-9-6-11-27(21)16-18-7-5-8-19(25)12-18/h5-9,11-15H,4,10,16-17H2,1-3H3,(H,26,29)
InChIKeyKVZVKRKPPGFDNL-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.65
Rot. Bonds9

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea (PubChem CID 3570466) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea
PubChem CID3570466
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea
SMILESCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C24H28ClN3O3/c1-4-10-28(24(29)26-20-13-22(30-2)15-23(14-20)31-3)17-21-9-6-11-27(21)16-18-7-5-8-19(25)12-18/h5-9,11-15H,4,10,16-17H2,1-3H3,(H,26,29)
InChIKeyKVZVKRKPPGFDNL-UHFFFAOYSA-N
XLogP5.65
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide
CID 3546086
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
CID 3458345
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141
3-(3,5-dimethoxyphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 5210617
3-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 5112092
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4597619
1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4285043
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea (CID 3570466) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea is CCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea?
The InChIKey is KVZVKRKPPGFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-4-10-28(24(29)26-20-13-22(30-2)15-23(14-20)31-3)17-21-9-6-11-27(21)16-18-7-5-8-19(25)12-18/h5-9,11-15H,4,10,16-17H2,1-3H3,(H,26,29).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea?
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea has a molecular weight of 441.96 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea is sourced from PubChem (CID 3570466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).