1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C21H39N3O — CID 174255098

IUPAC1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(CCCCN3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H39N3O/c1-19-5-13-22(14-6-19)11-3-4-12-23-15-7-21(8-16-23)9-17-24(18-10-21)20(2)25/h19H,3-18H2,1-2H3
InChIKeyXCIQILOKBDSUIB-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.22
Rot. Bonds5

About 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 174255098) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID174255098
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(CCCCN3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H39N3O/c1-19-5-13-22(14-6-19)11-3-4-12-23-15-7-21(8-16-23)9-17-24(18-10-21)20(2)25/h19H,3-18H2,1-2H3
InChIKeyXCIQILOKBDSUIB-UHFFFAOYSA-N
XLogP3.22
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[9-[(4-methylpiperidin-1-yl)methyl]-3-azaspiro[5.5]undecan-3-yl]ethanone
CID 174195325
ethane;1-(9-propyl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
CID 155751989
1-(2-hexyl-2,7-diazaspiro[3.5]nonan-7-yl)ethanone
CID 155455482
N,N-dimethyl-3-(9-methyl-3-azaspiro[5.5]undecan-3-yl)propan-1-amine;dihydrochloride
CID 131886647
1-amino-N-[4-(4-methylpiperidin-1-yl)butyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119852388
(3S)-1-acetyl-3-hydroxy-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
CID 129491664
7-(4-methylpiperidin-1-yl)heptan-1-amine
CID 28596817
3-(4-methylpiperidin-1-yl)propane-1-sulfonic acid
CID 167111831
4-(4-methylazepan-1-yl)butan-1-ol
CID 63214962
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386580
2-[5-(4-methylpiperidin-1-yl)pentoxy]acetic acid
CID 163629544
1-[7-(4-methylpiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 176968361

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 174255098) is 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is CC(=O)N1CCC2(CCN(CCCCN3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is XCIQILOKBDSUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O/c1-19-5-13-22(14-6-19)11-3-4-12-23-15-7-21(8-16-23)9-17-24(18-10-21)20(2)25/h19H,3-18H2,1-2H3.
What are the key properties of 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 349.56 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[4-(4-methylpiperidin-1-yl)butyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 174255098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).