3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one

C25H50N2O — CID 67873009

IUPAC3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one
SMILESCCCCCCCCCCCCCCCC(=O)C(N)CCN1CCCCC1C
InChIInChI=1S/C25H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(28)24(26)20-22-27-21-17-16-18-23(27)2/h23-24H,3-22,26H2,1-2H3
InChIKeyYTXRXSPKSGUQGL-UHFFFAOYSA-N
MW394.69 g/mol
LogP6.63
Rot. Bonds18

About 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one

3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one (PubChem CID 67873009) has the molecular formula C25H50N2O and a molecular weight of 394.69 g/mol. Its IUPAC name is 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one.

Molecular Properties

Compound Name3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one
PubChem CID67873009
Molecular FormulaC25H50N2O
Molecular Weight394.69 g/mol
Exact Mass394.39
IUPAC Name3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one
SMILESCCCCCCCCCCCCCCCC(=O)C(N)CCN1CCCCC1C
InChIInChI=1S/C25H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(28)24(26)20-22-27-21-17-16-18-23(27)2/h23-24H,3-22,26H2,1-2H3
InChIKeyYTXRXSPKSGUQGL-UHFFFAOYSA-N
XLogP6.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 129425239
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CID 64894440
3-(2-methylpiperidin-1-yl)propanamide
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CID 175584058
(2R)-2-amino-4-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide
CID 104902575
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
6-[(2R)-2-methylpyrrolidin-1-yl]hexanoic acid
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diethyl 2-[4-(2-methylpyrrolidin-1-yl)butyl]propanedioate
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CID 63027395

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one?
The IUPAC name of 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one (CID 67873009) is 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one.
What is the SMILES notation for 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one?
The canonical SMILES for 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one is CCCCCCCCCCCCCCCC(=O)C(N)CCN1CCCCC1C.
What is the InChIKey of 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one?
The InChIKey is YTXRXSPKSGUQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(28)24(26)20-22-27-21-17-16-18-23(27)2/h23-24H,3-22,26H2,1-2H3.
What are the key properties of 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one?
3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one has a molecular weight of 394.69 g/mol, XLogP of 6.63, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methylpiperidin-1-yl)nonadecan-4-one is sourced from PubChem (CID 67873009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).