1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea

C30H36N4O2 — CID 67828196

IUPAC1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea
SMILESCCCCc1ccc(CNC(=O)N(C)CCCC)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H36N4O2/c1-4-6-11-27-18-17-26(21-32-30(36)33(3)19-7-5-2)29(35)34(27)22-23-13-15-24(16-14-23)28-12-9-8-10-25(28)20-31/h8-10,12-18H,4-7,11,19,21-22H2,1-3H3,(H,32,36)
InChIKeyAQPJEGHAAJLYJT-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.72
Rot. Bonds11

About 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea

1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea (PubChem CID 67828196) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea
PubChem CID67828196
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea
SMILESCCCCc1ccc(CNC(=O)N(C)CCCC)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C30H36N4O2/c1-4-6-11-27-18-17-26(21-32-30(36)33(3)19-7-5-2)29(35)34(27)22-23-13-15-24(16-14-23)28-12-9-8-10-25(28)20-31/h8-10,12-18H,4-7,11,19,21-22H2,1-3H3,(H,32,36)
InChIKeyAQPJEGHAAJLYJT-UHFFFAOYSA-N
XLogP5.72
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea?
The IUPAC name of 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea (CID 67828196) is 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea is CCCCc1ccc(CNC(=O)N(C)CCCC)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea?
The InChIKey is AQPJEGHAAJLYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-4-6-11-27-18-17-26(21-32-30(36)33(3)19-7-5-2)29(35)34(27)22-23-13-15-24(16-14-23)28-12-9-8-10-25(28)20-31/h8-10,12-18H,4-7,11,19,21-22H2,1-3H3,(H,32,36).
What are the key properties of 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea?
1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea has a molecular weight of 484.64 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea is sourced from PubChem (CID 67828196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).