3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide

C20H28N2O4 — CID 108961838

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide
SMILESCc1cccc(CNC(=O)C(C)(C)C(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C20H28N2O4/c1-15-5-4-6-16(13-15)14-21-17(23)19(2,3)18(24)22-9-7-20(8-10-22)25-11-12-26-20/h4-6,13H,7-12,14H2,1-3H3,(H,21,23)
InChIKeyCPGAPDHDSMRSTC-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.00
Rot. Bonds4

About 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide

3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide (PubChem CID 108961838) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide
PubChem CID108961838
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide
SMILESCc1cccc(CNC(=O)C(C)(C)C(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C20H28N2O4/c1-15-5-4-6-16(13-15)14-21-17(23)19(2,3)18(24)22-9-7-20(8-10-22)25-11-12-26-20/h4-6,13H,7-12,14H2,1-3H3,(H,21,23)
InChIKeyCPGAPDHDSMRSTC-UHFFFAOYSA-N
XLogP2.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108963508
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108961846
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 109085777
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
N-(2,6-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-oxopropanamide
CID 108965229
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-fluorophenyl)ethyl]-2,2-dimethyl-3-oxopropanamide
CID 108964051
N-benzyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3729330
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide
CID 63680580

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide (CID 108961838) is 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide is Cc1cccc(CNC(=O)C(C)(C)C(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide?
The InChIKey is CPGAPDHDSMRSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15-5-4-6-16(13-15)14-21-17(23)19(2,3)18(24)22-9-7-20(8-10-22)25-11-12-26-20/h4-6,13H,7-12,14H2,1-3H3,(H,21,23).
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide?
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide has a molecular weight of 360.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 108961838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).