4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C23H35N3O2 — CID 70718122

IUPAC4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CCC2(CCC1=O)CN(CCOc1ccc(C)c(C)c1)CCN2C
InChIInChI=1S/C23H35N3O2/c1-5-11-26-12-10-23(9-8-22(26)27)18-25(14-13-24(23)4)15-16-28-21-7-6-19(2)20(3)17-21/h5-7,17H,1,8-16,18H2,2-4H3
InChIKeyAPYYVFOWSVFFRT-UHFFFAOYSA-N
MW385.55 g/mol
LogP2.87
Rot. Bonds6

About 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70718122) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70718122
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESC=CCN1CCC2(CCC1=O)CN(CCOc1ccc(C)c(C)c1)CCN2C
InChIInChI=1S/C23H35N3O2/c1-5-11-26-12-10-23(9-8-22(26)27)18-25(14-13-24(23)4)15-16-28-21-7-6-19(2)20(3)17-21/h5-7,17H,1,8-16,18H2,2-4H3
InChIKeyAPYYVFOWSVFFRT-UHFFFAOYSA-N
XLogP2.87
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-4-[2-(4-chlorophenoxy)ethyl]-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97123989
(6R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789067
(6S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97153896
(6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98788959
4-(1H-imidazol-2-ylmethyl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759071
1-methyl-10-prop-2-enyl-4-(quinolin-4-ylmethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70715822
(6R)-4-[(5-ethyl-2-pyridinyl)methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98809259
(6S)-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97125922
(6S)-4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97130092
(6R)-10-ethyl-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97194524
4,6-dimethyl-2-(1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-4-yl)pyridine-3-carbonitrile
CID 70748439
4-(6-cyclopropylpyrimidin-4-yl)-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72857942

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70718122) is 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is C=CCN1CCC2(CCC1=O)CN(CCOc1ccc(C)c(C)c1)CCN2C.
What is the InChIKey of 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is APYYVFOWSVFFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-5-11-26-12-10-23(9-8-22(26)27)18-25(14-13-24(23)4)15-16-28-21-7-6-19(2)20(3)17-21/h5-7,17H,1,8-16,18H2,2-4H3.
What are the key properties of 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 385.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70718122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).