N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

C20H29N3O4 — CID 122571263

IUPACN-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCC3(CC2)CN(C)C(=O)CO3)cc1C
InChIInChI=1S/C20H29N3O4/c1-15-4-5-17(12-16(15)2)26-11-8-21-19(25)23-9-6-20(7-10-23)14-22(3)18(24)13-27-20/h4-5,12H,6-11,13-14H2,1-3H3,(H,21,25)
InChIKeyDMVVEZSZQIGLRE-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.72
Rot. Bonds4

About N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 122571263) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
PubChem CID122571263
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
SMILESCc1ccc(OCCNC(=O)N2CCC3(CC2)CN(C)C(=O)CO3)cc1C
InChIInChI=1S/C20H29N3O4/c1-15-4-5-17(12-16(15)2)26-11-8-21-19(25)23-9-6-20(7-10-23)14-22(3)18(24)13-27-20/h4-5,12H,6-11,13-14H2,1-3H3,(H,21,25)
InChIKeyDMVVEZSZQIGLRE-UHFFFAOYSA-N
XLogP1.72
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-methyl-2-oxo-N-(2-phenoxyethyl)-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 126424841
9-methyl-N-[2-(6-methyl-2-pyridinyl)ethyl]-8-oxo-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 121495253
N-[2-(2,4,5-trimethylphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112974447
N-[2-(3,4-dimethylphenoxy)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 112974123
N-[2-(4-ethoxyphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112973164
N-[(3,4-dimethylphenoxy)methyl]morpholine-4-carboxamide
CID 108879035
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 121498272
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112975652
N-[2-(3-propan-2-ylphenoxy)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 112972396
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973954
N-[(3,4-dimethylphenoxy)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108879128

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (CID 122571263) is N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is Cc1ccc(OCCNC(=O)N2CCC3(CC2)CN(C)C(=O)CO3)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?
The InChIKey is DMVVEZSZQIGLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-15-4-5-17(12-16(15)2)26-11-8-21-19(25)23-9-6-20(7-10-23)14-22(3)18(24)13-27-20/h4-5,12H,6-11,13-14H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?
N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenoxy)ethyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 122571263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).