2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide

C29H36N4O3 — CID 3908162

IUPAC2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(CCCC)cc3)CC2)C1=O
InChIInChI=1S/C29H36N4O3/c1-3-5-9-23-12-14-24(15-13-23)27(35)31-19-16-29(17-20-31)28(36)32(21-26(34)30-18-4-2)22-33(29)25-10-7-6-8-11-25/h4,6-8,10-15H,2-3,5,9,16-22H2,1H3,(H,30,34)
InChIKeyPLGLGDVHVCHTOP-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.61
Rot. Bonds9

About 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide

2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide (PubChem CID 3908162) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
PubChem CID3908162
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(CCCC)cc3)CC2)C1=O
InChIInChI=1S/C29H36N4O3/c1-3-5-9-23-12-14-24(15-13-23)27(35)31-19-16-29(17-20-31)28(36)32(21-26(34)30-18-4-2)22-33(29)25-10-7-6-8-11-25/h4,6-8,10-15H,2-3,5,9,16-22H2,1H3,(H,30,34)
InChIKeyPLGLGDVHVCHTOP-UHFFFAOYSA-N
XLogP3.61
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4547619
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-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methoxyethyl)acetamide
CID 5025550
2-(8-butanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-prop-2-enylacetamide
CID 24717222
2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3566007
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3877506
N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 24717523
2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide
CID 4986448
2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide
CID 3608716
N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4609927
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-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide
CID 42770977

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide (CID 3908162) is 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(CCCC)cc3)CC2)C1=O.
What is the InChIKey of 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide?
The InChIKey is PLGLGDVHVCHTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-3-5-9-23-12-14-24(15-13-23)27(35)31-19-16-29(17-20-31)28(36)32(21-26(34)30-18-4-2)22-33(29)25-10-7-6-8-11-25/h4,6-8,10-15H,2-3,5,9,16-22H2,1H3,(H,30,34).
What are the key properties of 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide?
2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide has a molecular weight of 488.63 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 3908162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).