1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C20H22N4O — CID 38886855

IUPAC1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C20H22N4O/c21-13-16-6-8-19(9-7-16)23-20(25)22-14-17-4-3-5-18(12-17)15-24-10-1-2-11-24/h3-9,12H,1-2,10-11,14-15H2,(H2,22,23,25)
InChIKeyIBUSKYHESAVJDN-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.48
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 38886855) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID38886855
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C20H22N4O/c21-13-16-6-8-19(9-7-16)23-20(25)22-14-17-4-3-5-18(12-17)15-24-10-1-2-11-24/h3-9,12H,1-2,10-11,14-15H2,(H2,22,23,25)
InChIKeyIBUSKYHESAVJDN-UHFFFAOYSA-N
XLogP3.48
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]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

1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 38275681
N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 74249456
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 52513610
1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(4-propylphenyl)urea
CID 112838284
1-(5-methyl-1,2-oxazol-3-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886891
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86869214
4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24724847
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea
CID 161339575
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454985
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 38886855) is 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is N#Cc1ccc(NC(=O)NCc2cccc(CN3CCCC3)c2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is IBUSKYHESAVJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-13-16-6-8-19(9-7-16)23-20(25)22-14-17-4-3-5-18(12-17)15-24-10-1-2-11-24/h3-9,12H,1-2,10-11,14-15H2,(H2,22,23,25).
What are the key properties of 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 334.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 38886855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).