1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea

C27H28N4O — CID 10224210

IUPAC1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea
SMILESCN1CCC(CNC(=O)Nc2ccccc2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C27H28N4O/c1-31-16-14-27(15-17-31,20-29-26(32)30-25-8-3-2-4-9-25)24-12-10-22(11-13-24)23-7-5-6-21(18-23)19-28/h2-13,18H,14-17,20H2,1H3,(H2,29,30,32)
InChIKeyCKXLRAJXKPOYQN-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.01
Rot. Bonds5

About 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea

1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea (PubChem CID 10224210) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea
PubChem CID10224210
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea
SMILESCN1CCC(CNC(=O)Nc2ccccc2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C27H28N4O/c1-31-16-14-27(15-17-31,20-29-26(32)30-25-8-3-2-4-9-25)24-12-10-22(11-13-24)23-7-5-6-21(18-23)19-28/h2-13,18H,14-17,20H2,1H3,(H2,29,30,32)
InChIKeyCKXLRAJXKPOYQN-UHFFFAOYSA-N
XLogP5.01
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea (CID 10224210) is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea is CN1CCC(CNC(=O)Nc2ccccc2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea?
The InChIKey is CKXLRAJXKPOYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-31-16-14-27(15-17-31,20-29-26(32)30-25-8-3-2-4-9-25)24-12-10-22(11-13-24)23-7-5-6-21(18-23)19-28/h2-13,18H,14-17,20H2,1H3,(H2,29,30,32).
What are the key properties of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea?
1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea has a molecular weight of 424.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-phenylurea is sourced from PubChem (CID 10224210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).