1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea

C22H20N4O — CID 67053091

IUPAC1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
SMILESCc1cc(-c2ccc(NC(=O)NC(C)c3cccc(C#N)c3)cc2)ccn1
InChIInChI=1S/C22H20N4O/c1-15-12-20(10-11-24-15)18-6-8-21(9-7-18)26-22(27)25-16(2)19-5-3-4-17(13-19)14-23/h3-13,16H,1-2H3,(H2,25,26,27)
InChIKeyUALAHENYAYIRQB-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.81
Rot. Bonds4

About 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea

1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea (PubChem CID 67053091) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
PubChem CID67053091
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
SMILESCc1cc(-c2ccc(NC(=O)NC(C)c3cccc(C#N)c3)cc2)ccn1
InChIInChI=1S/C22H20N4O/c1-15-12-20(10-11-24-15)18-6-8-21(9-7-18)26-22(27)25-16(2)19-5-3-4-17(13-19)14-23/h3-13,16H,1-2H3,(H2,25,26,27)
InChIKeyUALAHENYAYIRQB-UHFFFAOYSA-N
XLogP4.81
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-cyanophenyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 67309019
1-[1-(2-methylphenyl)propan-2-yl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
CID 67053045
N-[3-[1-[(4-phenylphenyl)carbamoylamino]ethyl]phenyl]acetamide
CID 47032022
3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile
CID 58267146
N-[4-[1-[1-(3-cyanophenyl)ethylamino]ethyl]phenyl]pyridine-4-carboxamide
CID 166200125
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 95969459
1-(3-cyanophenyl)-3-[4-(1-phenylethylamino)phenyl]urea
CID 60563611
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
CID 97326681
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(4-nitrophenyl)propanamide
CID 67308595
2-(3-fluorophenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]butanamide
CID 42638599
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea?
The IUPAC name of 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea (CID 67053091) is 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea.
What is the SMILES notation for 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea?
The canonical SMILES for 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea is Cc1cc(-c2ccc(NC(=O)NC(C)c3cccc(C#N)c3)cc2)ccn1.
What is the InChIKey of 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea?
The InChIKey is UALAHENYAYIRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-12-20(10-11-24-15)18-6-8-21(9-7-18)26-22(27)25-16(2)19-5-3-4-17(13-19)14-23/h3-13,16H,1-2H3,(H2,25,26,27).
What are the key properties of 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea?
1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea has a molecular weight of 356.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea is sourced from PubChem (CID 67053091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).