2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C29H38N2O2 — CID 59138353

IUPAC2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(CC(C)C)c(OC)c2)cc1
InChIInChI=1S/C29H38N2O2/c1-5-6-9-27-30-29(16-7-8-17-29)28(32)31(27)20-22-10-12-23(13-11-22)24-14-15-25(18-21(2)3)26(19-24)33-4/h10-15,19,21H,5-9,16-18,20H2,1-4H3
InChIKeyCIWVHBWFKNGHPB-UHFFFAOYSA-N
MW446.64 g/mol
LogP6.80
Rot. Bonds9

About 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 59138353) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID59138353
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(CC(C)C)c(OC)c2)cc1
InChIInChI=1S/C29H38N2O2/c1-5-6-9-27-30-29(16-7-8-17-29)28(32)31(27)20-22-10-12-23(13-11-22)24-14-15-25(18-21(2)3)26(19-24)33-4/h10-15,19,21H,5-9,16-18,20H2,1-4H3
InChIKeyCIWVHBWFKNGHPB-UHFFFAOYSA-N
XLogP6.80
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 59138353) is 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(CC(C)C)c(OC)c2)cc1.
What is the InChIKey of 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is CIWVHBWFKNGHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-5-6-9-27-30-29(16-7-8-17-29)28(32)31(27)20-22-10-12-23(13-11-22)24-14-15-25(18-21(2)3)26(19-24)33-4/h10-15,19,21H,5-9,16-18,20H2,1-4H3.
What are the key properties of 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 446.64 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[3-methoxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 59138353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).