2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride

C16H32ClN3O — CID 120728309

IUPAC2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCCCCC1)N1CCCC(CCN)C1.Cl
InChIInChI=1S/C16H31N3O.ClH/c1-14(16(20)18-10-4-2-3-5-11-18)19-12-6-7-15(13-19)8-9-17;/h14-15H,2-13,17H2,1H3;1H
InChIKeyDAHPRWRGESUWQQ-UHFFFAOYSA-N
MW317.91 g/mol
LogP2.26
Rot. Bonds4

About 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride

2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride (PubChem CID 120728309) has the molecular formula C16H32ClN3O and a molecular weight of 317.91 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride
PubChem CID120728309
Molecular FormulaC16H32ClN3O
Molecular Weight317.91 g/mol
Exact Mass317.22
IUPAC Name2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCCCCC1)N1CCCC(CCN)C1.Cl
InChIInChI=1S/C16H31N3O.ClH/c1-14(16(20)18-10-4-2-3-5-11-18)19-12-6-7-15(13-19)8-9-17;/h14-15H,2-13,17H2,1H3;1H
InChIKeyDAHPRWRGESUWQQ-UHFFFAOYSA-N
XLogP2.26
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.91
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 55064381
2-[(3R)-3-aminopiperidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 102977209
2-(3-aminopiperidin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 61297073
2-[3-(2-aminoethyl)piperidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120728523
1-(azepan-1-yl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60677400
1-piperidin-1-yl-2-[3-(propylaminomethyl)piperidin-1-yl]propan-1-one
CID 63848820
2-[3-(2-aminoethyl)piperidin-1-yl]-N-cyclopentylpropanamide
CID 63764074
2-[3-(2-aminoethyl)piperidin-1-yl]-N-pentan-3-ylpropanamide
CID 63763368
N-(2-aminoethyl)-1-[2-(azepan-1-yl)propanoyl]piperidine-3-carboxamide;dihydrochloride
CID 119479980
2-[3-(1-aminoethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 63845229
1-[3-(2-aminoethyl)piperidin-1-yl]-2-pyrazol-1-ylpropan-1-one;dihydrochloride
CID 120727627
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 63763714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride (CID 120728309) is 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride is CC(C(=O)N1CCCCCC1)N1CCCC(CCN)C1.Cl.
What is the InChIKey of 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride?
The InChIKey is DAHPRWRGESUWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.ClH/c1-14(16(20)18-10-4-2-3-5-11-18)19-12-6-7-15(13-19)8-9-17;/h14-15H,2-13,17H2,1H3;1H.
What are the key properties of 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride?
2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride has a molecular weight of 317.91 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120728309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).