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

C19H20N4O — CID 38275681

IUPAC1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C19H20N4O/c20-13-15-3-7-17(8-4-15)22-19(24)21-14-16-5-9-18(10-6-16)23-11-1-2-12-23/h3-10H,1-2,11-12,14H2,(H2,21,22,24)
InChIKeyQXXIYEPFOAIRGO-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.48
Rot. Bonds4

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

1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (PubChem CID 38275681) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
PubChem CID38275681
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C19H20N4O/c20-13-15-3-7-17(8-4-15)22-19(24)21-14-16-5-9-18(10-6-16)23-11-1-2-12-23/h3-10H,1-2,11-12,14H2,(H2,21,22,24)
InChIKeyQXXIYEPFOAIRGO-UHFFFAOYSA-N
XLogP3.48
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
1-(4-cyanophenyl)-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55570525
N-(4-cyanophenyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 37221907
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108969922
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
2-[(4-cyanophenyl)methyl-propylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 55841564
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050726
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050725
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (CID 38275681) is 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is N#Cc1ccc(NC(=O)NCc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The InChIKey is QXXIYEPFOAIRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c20-13-15-3-7-17(8-4-15)22-19(24)21-14-16-5-9-18(10-6-16)23-11-1-2-12-23/h3-10H,1-2,11-12,14H2,(H2,21,22,24).
What are the key properties of 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea has a molecular weight of 320.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 38275681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).