1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea

C21H23N3O3 — CID 20951008

IUPAC1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)NCc2cccn2Cc2ccccc2)c1
InChIInChI=1S/C21H23N3O3/c1-26-18-10-11-20(27-2)19(13-18)23-21(25)22-14-17-9-6-12-24(17)15-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3,(H2,22,23,25)
InChIKeyGUMDLEMOQUAMQD-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.88
Rot. Bonds7

About 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea

1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea (PubChem CID 20951008) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
PubChem CID20951008
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)NCc2cccn2Cc2ccccc2)c1
InChIInChI=1S/C21H23N3O3/c1-26-18-10-11-20(27-2)19(13-18)23-21(25)22-14-17-9-6-12-24(17)15-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3,(H2,22,23,25)
InChIKeyGUMDLEMOQUAMQD-UHFFFAOYSA-N
XLogP3.88
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951135
1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)urea
CID 20951376
1-benzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4694869
1-(2,5-dimethoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 23880823
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20951156
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465
1-benzyl-3-(2-chloro-4-methoxyphenyl)urea
CID 110774601
1-(5-amino-2-methoxyphenyl)-3-benzylurea
CID 107652897
1-[(4-chlorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 7598073
N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline
CID 171341581
1-[(4-bromophenyl)methyl]-N-(2,5-dimethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 26843789
1-(2,5-dimethoxyphenyl)-3-(2-phenylsulfanylethyl)urea
CID 47032218

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea (CID 20951008) is 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)NCc2cccn2Cc2ccccc2)c1.
What is the InChIKey of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea?
The InChIKey is GUMDLEMOQUAMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-26-18-10-11-20(27-2)19(13-18)23-21(25)22-14-17-9-6-12-24(17)15-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea?
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 365.43 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 20951008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).