1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea

C27H23N5O — CID 66962978

IUPAC1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea
SMILESN#Cc1cccc(C(NC(=O)NCc2ccccc2)C(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C27H23N5O/c28-16-21-9-4-10-22(15-21)26(32-27(33)31-17-20-7-2-1-3-8-20)25(23-11-5-13-29-18-23)24-12-6-14-30-19-24/h1-15,18-19,25-26H,17H2,(H2,31,32,33)
InChIKeyYAWQPRNKOIZOLC-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.72
Rot. Bonds7

About 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea

1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea (PubChem CID 66962978) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea
PubChem CID66962978
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea
SMILESN#Cc1cccc(C(NC(=O)NCc2ccccc2)C(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C27H23N5O/c28-16-21-9-4-10-22(15-21)26(32-27(33)31-17-20-7-2-1-3-8-20)25(23-11-5-13-29-18-23)24-12-6-14-30-19-24/h1-15,18-19,25-26H,17H2,(H2,31,32,33)
InChIKeyYAWQPRNKOIZOLC-UHFFFAOYSA-N
XLogP4.72
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(cyanomethylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
CID 59706219
3-[2,2-dipyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzonitrile
CID 66961976
3-[hydroxy(pyridin-3-yl)methyl]benzonitrile
CID 14989408
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
3-[1-(2,2-dimethylpent-4-enylamino)-2,2-dipyridin-3-ylethyl]benzonitrile
CID 66962800
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
3-(3-cyanoanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 109023612
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea?
The IUPAC name of 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea (CID 66962978) is 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea.
What is the SMILES notation for 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea?
The canonical SMILES for 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea is N#Cc1cccc(C(NC(=O)NCc2ccccc2)C(c2cccnc2)c2cccnc2)c1.
What is the InChIKey of 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea?
The InChIKey is YAWQPRNKOIZOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O/c28-16-21-9-4-10-22(15-21)26(32-27(33)31-17-20-7-2-1-3-8-20)25(23-11-5-13-29-18-23)24-12-6-14-30-19-24/h1-15,18-19,25-26H,17H2,(H2,31,32,33).
What are the key properties of 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea?
1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea has a molecular weight of 433.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(3-cyanophenyl)-2,2-dipyridin-3-ylethyl]urea is sourced from PubChem (CID 66962978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).