1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one

C19H37N2O+ — CID 112542399

IUPAC1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one
SMILESCCCCC1CC(N)C[N+](C(=O)C(C)(C)C)(C2CC(C)C2)C1
InChIInChI=1S/C19H37N2O/c1-6-7-8-15-11-16(20)13-21(12-15,17-9-14(2)10-17)18(22)19(3,4)5/h14-17H,6-13,20H2,1-5H3/q+1
InChIKeySPJAYXUTIKSKQP-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.71
Rot. Bonds4

About 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one

1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 112542399) has the molecular formula C19H37N2O+ and a molecular weight of 309.52 g/mol. Its IUPAC name is 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one
PubChem CID112542399
Molecular FormulaC19H37N2O+
Molecular Weight309.52 g/mol
Exact Mass309.29
IUPAC Name1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one
SMILESCCCCC1CC(N)C[N+](C(=O)C(C)(C)C)(C2CC(C)C2)C1
InChIInChI=1S/C19H37N2O/c1-6-7-8-15-11-16(20)13-21(12-15,17-9-14(2)10-17)18(22)19(3,4)5/h14-17H,6-13,20H2,1-5H3/q+1
InChIKeySPJAYXUTIKSKQP-UHFFFAOYSA-N
XLogP3.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate
CID 112544663
5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine
CID 112541362
N-[(3-aminocyclobutyl)methyl]-4-butylcyclohexane-1-carboxamide
CID 66004520
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
1-(3-butylcyclobutyl)propan-1-one
CID 118975148
4-butylcyclohexane-1-carbohydrazide
CID 2063620
disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
CID 175118438
methyl 2-(3-amino-5-butylpiperidin-1-yl)acetate
CID 83989416
N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide
CID 80665597
carbonyl dichloride;pentylcyclohexane
CID 19977556
3-octylcyclobutane-1-carboxylic acid
CID 19430953
1-butyl-4-methylcyclooctane
CID 123623113

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one (CID 112542399) is 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one is CCCCC1CC(N)C[N+](C(=O)C(C)(C)C)(C2CC(C)C2)C1.
What is the InChIKey of 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SPJAYXUTIKSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2O/c1-6-7-8-15-11-16(20)13-21(12-15,17-9-14(2)10-17)18(22)19(3,4)5/h14-17H,6-13,20H2,1-5H3/q+1.
What are the key properties of 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one?
1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 309.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 112542399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).