1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea

C23H24Cl3N3O — CID 3429485

IUPAC1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
SMILESCC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl3N3O/c1-16(2)13-29(23(30)27-19-8-9-21(25)22(26)12-19)15-20-7-4-10-28(20)14-17-5-3-6-18(24)11-17/h3-12,16H,13-15H2,1-2H3,(H,27,30)
InChIKeyHCTHCEUQIOFXJJ-UHFFFAOYSA-N
MW464.82 g/mol
LogP7.19
Rot. Bonds7

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea (PubChem CID 3429485) has the molecular formula C23H24Cl3N3O and a molecular weight of 464.82 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
PubChem CID3429485
Molecular FormulaC23H24Cl3N3O
Molecular Weight464.82 g/mol
Exact Mass463.10
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
SMILESCC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl3N3O/c1-16(2)13-29(23(30)27-19-8-9-21(25)22(26)12-19)15-20-7-4-10-28(20)14-17-5-3-6-18(24)11-17/h3-12,16H,13-15H2,1-2H3,(H,27,30)
InChIKeyHCTHCEUQIOFXJJ-UHFFFAOYSA-N
XLogP7.19
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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]-2-methyl-N-(2-methylpropyl)propanamide
CID 810308
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(2-methylpropyl)urea
CID 3910883
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea
CID 3429488
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)butanamide
CID 42763794
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)-1-(2-methylpropyl)urea
CID 4315921
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 3973608
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)pentanamide
CID 5095743
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethylphenyl)-1-(3-methylbutan-2-yl)urea
CID 3642536
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]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 4643141

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea (CID 3429485) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea is CC(C)CN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea?
The InChIKey is HCTHCEUQIOFXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3N3O/c1-16(2)13-29(23(30)27-19-8-9-21(25)22(26)12-19)15-20-7-4-10-28(20)14-17-5-3-6-18(24)11-17/h3-12,16H,13-15H2,1-2H3,(H,27,30).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea?
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea has a molecular weight of 464.82 g/mol, XLogP of 7.19, 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-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 3429485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).