2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one

C24H31N3O4 — CID 135247900

IUPAC2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one
SMILESCOc1ccc(NC(O)C(C(C)O)N2CCCC23CN(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C24H31N3O4/c1-17(28)21(22(29)25-19-9-11-20(31-2)12-10-19)27-14-6-13-24(27)16-26(23(24)30)15-18-7-4-3-5-8-18/h3-5,7-12,17,21-22,25,28-29H,6,13-16H2,1-2H3
InChIKeyXAYHZLGXYGOZQW-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.05
Rot. Bonds8

About 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one

2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one (PubChem CID 135247900) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one
PubChem CID135247900
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one
SMILESCOc1ccc(NC(O)C(C(C)O)N2CCCC23CN(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C24H31N3O4/c1-17(28)21(22(29)25-19-9-11-20(31-2)12-10-19)27-14-6-13-24(27)16-26(23(24)30)15-18-7-4-3-5-8-18/h3-5,7-12,17,21-22,25,28-29H,6,13-16H2,1-2H3
InChIKeyXAYHZLGXYGOZQW-UHFFFAOYSA-N
XLogP2.05
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]-3-oxo-N-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 91909934
benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90320075
2-[(4-methoxyphenyl)methyl]-1-oxo-N-propan-2-yl-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 131652331
7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
CID 91909942
2-[(4-methoxyphenyl)methyl]-7-(4-phenylbutanoyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 91909937
2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080572
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
1-benzyl-3-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 10063941
9-benzyl-N-(4-ethylphenyl)-10-oxo-1,9-diazaspiro[4.5]decane-1-carboxamide
CID 162631678
(6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one
CID 139370870
2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one
CID 139374401
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one?
The IUPAC name of 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one (CID 135247900) is 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one.
What is the SMILES notation for 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one?
The canonical SMILES for 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one is COc1ccc(NC(O)C(C(C)O)N2CCCC23CN(Cc2ccccc2)C3=O)cc1.
What is the InChIKey of 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one?
The InChIKey is XAYHZLGXYGOZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(28)21(22(29)25-19-9-11-20(31-2)12-10-19)27-14-6-13-24(27)16-26(23(24)30)15-18-7-4-3-5-8-18/h3-5,7-12,17,21-22,25,28-29H,6,13-16H2,1-2H3.
What are the key properties of 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one?
2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one has a molecular weight of 425.53 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one is sourced from PubChem (CID 135247900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).