1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea

C18H17N3O — CID 157150438

IUPAC1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(C3=CCN=C3)cc2)c1
InChIInChI=1S/C18H17N3O/c1-13-3-2-4-17(11-13)21-18(22)20-16-7-5-14(6-8-16)15-9-10-19-12-15/h2-9,11-12H,10H2,1H3,(H2,20,21,22)
InChIKeyWYTCFVAOPOIXPL-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.11
Rot. Bonds3

About 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea

1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea (PubChem CID 157150438) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea
PubChem CID157150438
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(C3=CCN=C3)cc2)c1
InChIInChI=1S/C18H17N3O/c1-13-3-2-4-17(11-13)21-18(22)20-16-7-5-14(6-8-16)15-9-10-19-12-15/h2-9,11-12H,10H2,1H3,(H2,20,21,22)
InChIKeyWYTCFVAOPOIXPL-UHFFFAOYSA-N
XLogP4.11
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
1-[4-(diethylamino)phenyl]-3-(3-methylphenyl)urea
CID 71323967
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
1-[4-(1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 46380970
1-(3-methylphenyl)-3-(6-methyl-2-pyridinyl)urea
CID 6468393

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea (CID 157150438) is 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea is Cc1cccc(NC(=O)Nc2ccc(C3=CCN=C3)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea?
The InChIKey is WYTCFVAOPOIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-3-2-4-17(11-13)21-18(22)20-16-7-5-14(6-8-16)15-9-10-19-12-15/h2-9,11-12H,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea?
1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea has a molecular weight of 291.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-(2H-pyrrol-4-yl)phenyl]urea is sourced from PubChem (CID 157150438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).