1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

C28H29N3O — CID 4612905

IUPAC1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1ccc(NC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccccc2C)cc1
InChIInChI=1S/C28H29N3O/c1-22-14-16-26(17-15-22)29-28(32)31(19-24-10-4-3-5-11-24)21-27-13-8-18-30(27)20-25-12-7-6-9-23(25)2/h3-18H,19-21H2,1-2H3,(H,29,32)
InChIKeyFOQAFMPNKWJNKF-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.39
Rot. Bonds7

About 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea

1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4612905) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID4612905
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCc1ccc(NC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccccc2C)cc1
InChIInChI=1S/C28H29N3O/c1-22-14-16-26(17-15-22)29-28(32)31(19-24-10-4-3-5-11-24)21-27-13-8-18-30(27)20-25-12-7-6-9-23(25)2/h3-18H,19-21H2,1-2H3,(H,29,32)
InChIKeyFOQAFMPNKWJNKF-UHFFFAOYSA-N
XLogP6.39
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3995942
1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3963263
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3559001
3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4574835
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330
N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 3646674
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylmethoxyacetamide
CID 3626139
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 5191452
1-(4-methylphenyl)-3-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951475

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea (CID 4612905) is 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is Cc1ccc(NC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccccc2C)cc1.
What is the InChIKey of 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is FOQAFMPNKWJNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-22-14-16-26(17-15-22)29-28(32)31(19-24-10-4-3-5-11-24)21-27-13-8-18-30(27)20-25-12-7-6-9-23(25)2/h3-18H,19-21H2,1-2H3,(H,29,32).
What are the key properties of 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea?
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 423.56 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4612905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).