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

C27H27N3O — CID 3980588

IUPAC1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H27N3O/c1-22-11-8-9-14-24(22)20-29-18-10-17-26(29)21-30(19-23-12-4-2-5-13-23)27(31)28-25-15-6-3-7-16-25/h2-18H,19-21H2,1H3,(H,28,31)
InChIKeyDXBFOERPGOCDJY-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.08
Rot. Bonds7

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

1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea (PubChem CID 3980588) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
PubChem CID3980588
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H27N3O/c1-22-11-8-9-14-24(22)20-29-18-10-17-26(29)21-30(19-23-12-4-2-5-13-23)27(31)28-25-15-6-3-7-16-25/h2-18H,19-21H2,1H3,(H,28,31)
InChIKeyDXBFOERPGOCDJY-UHFFFAOYSA-N
XLogP6.08
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905
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
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-prop-2-enylurea
CID 3559001
3-(4-bromophenyl)-1-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4574835
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
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 5023258
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
CID 5222779
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea (CID 3980588) is 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea is Cc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea?
The InChIKey is DXBFOERPGOCDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-22-11-8-9-14-24(22)20-29-18-10-17-26(29)21-30(19-23-12-4-2-5-13-23)27(31)28-25-15-6-3-7-16-25/h2-18H,19-21H2,1H3,(H,28,31).
What are the key properties of 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea?
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea has a molecular weight of 409.53 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 3980588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).