2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride

C16H33Cl2N3O — CID 69237745

IUPAC2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride
SMILESCl.Cl.NC(CCNCC1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C16H31N3O.2ClH/c17-15(16(20)19-11-5-2-6-12-19)9-10-18-13-14-7-3-1-4-8-14;;/h14-15,18H,1-13,17H2;2*1H
InChIKeyPETXLSQRCAPWEI-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.73
Rot. Bonds6

About 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride

2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride (PubChem CID 69237745) has the molecular formula C16H33Cl2N3O and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride
PubChem CID69237745
Molecular FormulaC16H33Cl2N3O
Molecular Weight354.37 g/mol
Exact Mass353.20
IUPAC Name2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride
SMILESCl.Cl.NC(CCNCC1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C16H31N3O.2ClH/c17-15(16(20)19-11-5-2-6-12-19)9-10-18-13-14-7-3-1-4-8-14;;/h14-15,18H,1-13,17H2;2*1H
InChIKeyPETXLSQRCAPWEI-UHFFFAOYSA-N
XLogP2.73
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(cyclopentylmethylamino)butanoic acid
CID 115241244
1-(azepan-1-yl)-2-(cyclopentylmethylamino)ethanone
CID 43371059
2-(cyclohexylmethylamino)-1-piperidin-1-ylethanone
CID 43216149
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
2,4-diamino-1-piperidin-1-ylbutan-1-one
CID 24906298
1-(2-amino-3-cyclohexylpropanoyl)piperidine-4-carboxamide;hydrochloride
CID 138041082
2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
CID 85416870
(5-amino-6-oxo-6-piperidin-1-ylhexyl)carbamic acid
CID 91486448
1-piperidin-1-yl-2-[3-(propylaminomethyl)piperidin-1-yl]propan-1-one
CID 63848820
2-amino-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]pentan-1-one
CID 119300410
1-[1-(2-aminopentanoyl)piperidin-4-yl]-3-cyclohexylurea;hydrochloride
CID 119304288
2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
CID 119323608

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride?
The IUPAC name of 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride (CID 69237745) is 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride is Cl.Cl.NC(CCNCC1CCCCC1)C(=O)N1CCCCC1.
What is the InChIKey of 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride?
The InChIKey is PETXLSQRCAPWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.2ClH/c17-15(16(20)19-11-5-2-6-12-19)9-10-18-13-14-7-3-1-4-8-14;;/h14-15,18H,1-13,17H2;2*1H.
What are the key properties of 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride?
2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride has a molecular weight of 354.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(cyclohexylmethylamino)-1-piperidin-1-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 69237745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).