1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

C20H22N4O — CID 108992543

IUPAC1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)Nc3ccccc3C#N)cc2)CC1
InChIInChI=1S/C20H22N4O/c1-15-10-12-24(13-11-15)18-8-6-17(7-9-18)22-20(25)23-19-5-3-2-4-16(19)14-21/h2-9,15H,10-13H2,1H3,(H2,22,23,25)
InChIKeyIRUOCQRUBCMDGK-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.44
Rot. Bonds3

About 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (PubChem CID 108992543) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
PubChem CID108992543
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)Nc3ccccc3C#N)cc2)CC1
InChIInChI=1S/C20H22N4O/c1-15-10-12-24(13-11-15)18-8-6-17(7-9-18)22-20(25)23-19-5-3-2-4-16(19)14-21/h2-9,15H,10-13H2,1H3,(H2,22,23,25)
InChIKeyIRUOCQRUBCMDGK-UHFFFAOYSA-N
XLogP4.44
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108992011
methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
CID 108992322
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-morpholin-4-ylphenyl)urea
CID 108992532
2-(2-cyanophenoxy)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9033723
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 108992547
N-(2-cyanophenyl)-2,2-dimethyl-N'-(4-piperidin-1-ylphenyl)propanediamide
CID 108969928
1-(2-chlorophenyl)-3-[4-(4-hydroxypiperidin-1-yl)phenyl]urea
CID 47070264
N-[4-(4-methylpiperidin-1-yl)phenyl]-2,2-diphenylacetamide
CID 19629747
4-[(2-cyanophenyl)carbamoylamino]benzoate
CID 7057070
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
2-(2-ethylanilino)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 109007619
N,N-dimethyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzamide
CID 48748137

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (CID 108992543) is 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is CC1CCN(c2ccc(NC(=O)Nc3ccccc3C#N)cc2)CC1.
What is the InChIKey of 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The InChIKey is IRUOCQRUBCMDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-15-10-12-24(13-11-15)18-8-6-17(7-9-18)22-20(25)23-19-5-3-2-4-16(19)14-21/h2-9,15H,10-13H2,1H3,(H2,22,23,25).
What are the key properties of 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea has a molecular weight of 334.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 108992543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).