azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride

C12H23ClN2O — CID 119669541

IUPACazepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
SMILESCC1(C(=O)N2CCCCCC2)CCNC1.Cl
InChIInChI=1S/C12H22N2O.ClH/c1-12(6-7-13-10-12)11(15)14-8-4-2-3-5-9-14;/h13H,2-10H2,1H3;1H
InChIKeyTYLLDGKHCLZYAN-UHFFFAOYSA-N
MW246.78 g/mol
LogP1.81
Rot. Bonds1

About azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride

azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride (PubChem CID 119669541) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Nameazepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
PubChem CID119669541
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Nameazepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
SMILESCC1(C(=O)N2CCCCCC2)CCNC1.Cl
InChIInChI=1S/C12H22N2O.ClH/c1-12(6-7-13-10-12)11(15)14-8-4-2-3-5-9-14;/h13H,2-10H2,1H3;1H
InChIKeyTYLLDGKHCLZYAN-UHFFFAOYSA-N
XLogP1.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azetidin-1-yl-(3-methylpyrrolidin-3-yl)methanone
CID 130547014
azepan-1-yl-(4-methylpiperidin-4-yl)methanone
CID 63121497
(3R)-1-(3-methylpyrrolidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120931
1-(3-methylpyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
CID 63141724
(4-cyclopentylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone;dihydrochloride
CID 119843049
(3-methylpyrrolidin-3-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119858272
(4-ethylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 63138776
(3-hydroxypiperidin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 63138941
2-[4-(3-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 63142520
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119788100
N,N-dimethyl-1-(3-methylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 55164567
3-methyl-N-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119719489

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The IUPAC name of azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride (CID 119669541) is azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride.
What is the SMILES notation for azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The canonical SMILES for azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride is CC1(C(=O)N2CCCCCC2)CCNC1.Cl.
What is the InChIKey of azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
The InChIKey is TYLLDGKHCLZYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.ClH/c1-12(6-7-13-10-12)11(15)14-8-4-2-3-5-9-14;/h13H,2-10H2,1H3;1H.
What are the key properties of azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride?
azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride has a molecular weight of 246.78 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119669541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).