2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone

C16H31N3O2 — CID 56746776

IUPAC2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
SMILESCCCCOCC(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C16H31N3O2/c1-4-5-12-21-13-15(20)19-8-6-16(7-9-19)14-17(2)10-11-18(16)3/h4-14H2,1-3H3
InChIKeyWSQRZHQMOGSCJV-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.04
Rot. Bonds5

About 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone

2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone (PubChem CID 56746776) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone.

Molecular Properties

Compound Name2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
PubChem CID56746776
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
SMILESCCCCOCC(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C16H31N3O2/c1-4-5-12-21-13-15(20)19-8-6-16(7-9-19)14-17(2)10-11-18(16)3/h4-14H2,1-3H3
InChIKeyWSQRZHQMOGSCJV-UHFFFAOYSA-N
XLogP1.04
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-1-[1-(2-methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97491871
1-[1-[2-(Dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
CID 97491891
1-[1-[2-(Dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-ethoxyethanone
CID 97491892
1-[1-[2-(Dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97491893
Cyclopropyl-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97491895
1,9-Dimethyl-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]-1,4,9-triazaspiro[5.5]undecane
CID 56746732
N-[(1-cyclopentyl-3-piperidinyl)methyl]-2-methoxy-N-[2-(1-piperidinyl)ethyl]acetamide
CID 45250630
11-(Methoxyacetyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
CID 56740268
9-(Methoxyacetyl)-1-methyl-4-(tetrahydrofuran-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane
CID 56742423
1,9-dimethyl-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-1,4,9-triazaspiro[5.5]undecane
CID 56750706
1-(4-((2,4-Dimethylpiperazin-1-yl)methyl)piperidin-1-yl)-2-methoxyethanone
CID 71784714
2-Ethoxy-1-[1-(2-ethoxyacetyl)-1,4-diazaspiro[5.5]undecan-4-yl]ethanone
CID 72124494

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The IUPAC name of 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone (CID 56746776) is 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone.
What is the SMILES notation for 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The canonical SMILES for 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone is CCCCOCC(=O)N1CCC2(CC1)CN(C)CCN2C.
What is the InChIKey of 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
The InChIKey is WSQRZHQMOGSCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-5-12-21-13-15(20)19-8-6-16(7-9-19)14-17(2)10-11-18(16)3/h4-14H2,1-3H3.
What are the key properties of 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone?
2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone has a molecular weight of 297.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone is sourced from PubChem (CID 56746776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).