1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea

C26H28N4O — CID 10273126

IUPAC1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea
SMILESCN(C)CCC(CNC(=O)Nc1ccccc1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H28N4O/c1-30(2)16-15-24(19-28-26(31)29-25-9-4-3-5-10-25)22-13-11-21(12-14-22)23-8-6-7-20(17-23)18-27/h3-14,17,24H,15-16,19H2,1-2H3,(H2,28,29,31)
InChIKeyDALYLBALVYMXHB-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.08
Rot. Bonds8

About 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea

1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea (PubChem CID 10273126) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea
PubChem CID10273126
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea
SMILESCN(C)CCC(CNC(=O)Nc1ccccc1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H28N4O/c1-30(2)16-15-24(19-28-26(31)29-25-9-4-3-5-10-25)22-13-11-21(12-14-22)23-8-6-7-20(17-23)18-27/h3-14,17,24H,15-16,19H2,1-2H3,(H2,28,29,31)
InChIKeyDALYLBALVYMXHB-UHFFFAOYSA-N
XLogP5.08
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea?
The IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea (CID 10273126) is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea?
The canonical SMILES for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea is CN(C)CCC(CNC(=O)Nc1ccccc1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea?
The InChIKey is DALYLBALVYMXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-30(2)16-15-24(19-28-26(31)29-25-9-4-3-5-10-25)22-13-11-21(12-14-22)23-8-6-7-20(17-23)18-27/h3-14,17,24H,15-16,19H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea?
1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea has a molecular weight of 412.54 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-phenylurea is sourced from PubChem (CID 10273126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).