2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide

C33H38N4O4 — CID 42772727

IUPAC2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide
SMILESCCCCOc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(C)c2)CN3c2ccccc2)cc1
InChIInChI=1S/C33H38N4O4/c1-3-4-21-41-29-15-13-26(14-16-29)31(39)35-19-17-33(18-20-35)32(40)36(24-37(33)28-11-6-5-7-12-28)23-30(38)34-27-10-8-9-25(2)22-27/h5-16,22H,3-4,17-21,23-24H2,1-2H3,(H,34,38)
InChIKeyBCYHSJVTDIEEGU-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.09
Rot. Bonds9

About 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide

2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 42772727) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide
PubChem CID42772727
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide
SMILESCCCCOc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(C)c2)CN3c2ccccc2)cc1
InChIInChI=1S/C33H38N4O4/c1-3-4-21-41-29-15-13-26(14-16-29)31(39)35-19-17-33(18-20-35)32(40)36(24-37(33)28-11-6-5-7-12-28)23-30(38)34-27-10-8-9-25(2)22-27/h5-16,22H,3-4,17-21,23-24H2,1-2H3,(H,34,38)
InChIKeyBCYHSJVTDIEEGU-UHFFFAOYSA-N
XLogP5.09
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide
CID 4302813
N-(3-methylphenyl)-2-(4-oxo-8-pentanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 42772708
N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 24717523
2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4186601
2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide
CID 5032326
2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 4285143
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide
CID 5067912
2-[8-(4-ethylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
CID 3531538
2-[8-(2-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide
CID 3423981
N-(3,4-dimethylphenyl)-2-[8-(naphthalene-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3364866
N-butyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3290735
N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 3536256

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide (CID 42772727) is 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide is CCCCOc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(C)c2)CN3c2ccccc2)cc1.
What is the InChIKey of 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is BCYHSJVTDIEEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-3-4-21-41-29-15-13-26(14-16-29)31(39)35-19-17-33(18-20-35)32(40)36(24-37(33)28-11-6-5-7-12-28)23-30(38)34-27-10-8-9-25(2)22-27/h5-16,22H,3-4,17-21,23-24H2,1-2H3,(H,34,38).
What are the key properties of 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide?
2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 554.69 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 42772727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).