1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C21H23N3O — CID 20951505

IUPAC1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1ccccc1Cn1cccc1CNC(=O)NCc1ccccc1
InChIInChI=1S/C21H23N3O/c1-17-8-5-6-11-19(17)16-24-13-7-12-20(24)15-23-21(25)22-14-18-9-3-2-4-10-18/h2-13H,14-16H2,1H3,(H2,22,23,25)
InChIKeyXEPYCYDNICLCCU-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.84
Rot. Bonds6

About 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 20951505) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID20951505
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1ccccc1Cn1cccc1CNC(=O)NCc1ccccc1
InChIInChI=1S/C21H23N3O/c1-17-8-5-6-11-19(17)16-24-13-7-12-20(24)15-23-21(25)22-14-18-9-3-2-4-10-18/h2-13H,14-16H2,1H3,(H2,22,23,25)
InChIKeyXEPYCYDNICLCCU-UHFFFAOYSA-N
XLogP3.84
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951475
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-phenylethyl)urea
CID 20951294
1-(2,5-dimethylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951469
1-(3-bromophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951485
1-(3-chlorophenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951461
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
1-[(1-benzylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 71869773
1-benzyl-3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
CID 27841214
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-chlorophenyl)urea
CID 20950996
methyl 2-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methylcarbamoylamino]benzoate
CID 20951247

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 20951505) is 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1ccccc1Cn1cccc1CNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is XEPYCYDNICLCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-17-8-5-6-11-19(17)16-24-13-7-12-20(24)15-23-21(25)22-14-18-9-3-2-4-10-18/h2-13H,14-16H2,1H3,(H2,22,23,25).
What are the key properties of 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 333.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 20951505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).