1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea

C22H23Cl2N3O — CID 4299345

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H23Cl2N3O/c1-16(2)27(22(28)25-21-19(23)11-6-12-20(21)24)15-18-10-7-13-26(18)14-17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3,(H,25,28)
InChIKeyIFIZLVMLYSVESF-UHFFFAOYSA-N
MW416.35 g/mol
LogP6.29
Rot. Bonds6

About 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea

1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea (PubChem CID 4299345) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea
PubChem CID4299345
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H23Cl2N3O/c1-16(2)27(22(28)25-21-19(23)11-6-12-20(21)24)15-18-10-7-13-26(18)14-17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3,(H,25,28)
InChIKeyIFIZLVMLYSVESF-UHFFFAOYSA-N
XLogP6.29
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
1-[(1-benzylpyrrol-2-yl)methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 3915867
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-propan-2-ylbenzamide
CID 5004292
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-bromophenyl)-1-propan-2-ylurea
CID 3910490
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-methoxyphenyl)-1-propan-2-ylurea
CID 5004294
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-propan-2-ylacetamide
CID 810212
N-[(1-benzylpyrrol-2-yl)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 810205
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42776763
2-[acetyl(propan-2-yl)amino]-N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]acetamide
CID 3993556

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea (CID 4299345) is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea is CC(C)N(Cc1cccn1Cc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea?
The InChIKey is IFIZLVMLYSVESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-16(2)27(22(28)25-21-19(23)11-6-12-20(21)24)15-18-10-7-13-26(18)14-17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3,(H,25,28).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea?
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea has a molecular weight of 416.35 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,6-dichlorophenyl)-1-propan-2-ylurea is sourced from PubChem (CID 4299345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).