(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone

C24H34N2O3 — CID 70906425

IUPAC(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone
SMILESCC#CCN1CC(CC)OC2(CCN(C(=O)c3ccc(OCC)c(C)c3)CC2)C1
InChIInChI=1S/C24H34N2O3/c1-5-8-13-25-17-21(6-2)29-24(18-25)11-14-26(15-12-24)23(27)20-9-10-22(28-7-3)19(4)16-20/h9-10,16,21H,6-7,11-15,17-18H2,1-4H3
InChIKeyFOUHEGVNIOXMKB-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.50
Rot. Bonds5

About (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone

(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone (PubChem CID 70906425) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone
PubChem CID70906425
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone
SMILESCC#CCN1CC(CC)OC2(CCN(C(=O)c3ccc(OCC)c(C)c3)CC2)C1
InChIInChI=1S/C24H34N2O3/c1-5-8-13-25-17-21(6-2)29-24(18-25)11-14-26(15-12-24)23(27)20-9-10-22(28-7-3)19(4)16-20/h9-10,16,21H,6-7,11-15,17-18H2,1-4H3
InChIKeyFOUHEGVNIOXMKB-UHFFFAOYSA-N
XLogP3.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(6-methyl-5-propan-2-yloxy-2-pyridinyl)methanone
CID 70906448
[2-(methoxymethyl)-4-(3-methoxypropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906365
[4-(2,2-difluoropropyl)-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906456
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803973
(4-benzyl-2-ethenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 86672478
[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
CID 158525654
2-[9-[4-(2-hydroxypropan-2-yl)-3-methoxybenzoyl]-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetonitrile
CID 89088404
[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70872873
(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86938426
(3,4-diethoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565605

Frequently Asked Questions

What is the IUPAC name of (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone?
The IUPAC name of (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone (CID 70906425) is (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone.
What is the SMILES notation for (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone?
The canonical SMILES for (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone is CC#CCN1CC(CC)OC2(CCN(C(=O)c3ccc(OCC)c(C)c3)CC2)C1.
What is the InChIKey of (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone?
The InChIKey is FOUHEGVNIOXMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-5-8-13-25-17-21(6-2)29-24(18-25)11-14-26(15-12-24)23(27)20-9-10-22(28-7-3)19(4)16-20/h9-10,16,21H,6-7,11-15,17-18H2,1-4H3.
What are the key properties of (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone?
(4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone has a molecular weight of 398.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-ynyl-2-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(4-ethoxy-3-methylphenyl)methanone is sourced from PubChem (CID 70906425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).