1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride

C13H26ClN3O — CID 119922846

IUPAC1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride
SMILESCN(CC(=O)N1CCCCCC1)C1CCNC1.Cl
InChIInChI=1S/C13H25N3O.ClH/c1-15(12-6-7-14-10-12)11-13(17)16-8-4-2-3-5-9-16;/h12,14H,2-11H2,1H3;1H
InChIKeyYGMLFJVVZBXZGE-UHFFFAOYSA-N
MW275.82 g/mol
LogP1.10
Rot. Bonds3

About 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride

1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride (PubChem CID 119922846) has the molecular formula C13H26ClN3O and a molecular weight of 275.82 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride
PubChem CID119922846
Molecular FormulaC13H26ClN3O
Molecular Weight275.82 g/mol
Exact Mass275.18
IUPAC Name1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride
SMILESCN(CC(=O)N1CCCCCC1)C1CCNC1.Cl
InChIInChI=1S/C13H25N3O.ClH/c1-15(12-6-7-14-10-12)11-13(17)16-8-4-2-3-5-9-16;/h12,14H,2-11H2,1H3;1H
InChIKeyYGMLFJVVZBXZGE-UHFFFAOYSA-N
XLogP1.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(pyrrolidin-3-yl)amino]-1-piperidin-1-ylethanone
CID 63301733
2-[methyl(piperidin-4-yl)amino]-1-piperidin-1-ylethanone;hydrochloride
CID 119913231
2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone
CID 114218547
1-(azocan-1-yl)-2-[methyl(piperidin-4-yl)amino]ethanone
CID 43607197
2-[azepan-4-yl(methyl)amino]-1-piperidin-1-ylethanone
CID 104979550
2-[methyl(pyrrolidin-3-yl)amino]-1-morpholin-4-ylethanone
CID 63301630
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-1-(azocan-1-yl)ethanone
CID 61232607
2-[methyl-(1-methylpiperidin-4-yl)amino]-1-piperidin-1-ylethanone
CID 175826777
1-(3-hydroxypiperidin-1-yl)-2-[methyl(piperidin-4-yl)amino]ethanone;dihydrochloride
CID 154910756
N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 63005448
N-cyclohexyl-N-ethyl-2-[methyl(pyrrolidin-3-yl)amino]acetamide;hydrochloride
CID 119923071
N-cyclohexyl-2-[methyl(pyrrolidin-3-yl)amino]acetamide;hydrochloride
CID 119922828

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride?
The IUPAC name of 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride (CID 119922846) is 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride.
What is the SMILES notation for 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride?
The canonical SMILES for 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride is CN(CC(=O)N1CCCCCC1)C1CCNC1.Cl.
What is the InChIKey of 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride?
The InChIKey is YGMLFJVVZBXZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.ClH/c1-15(12-6-7-14-10-12)11-13(17)16-8-4-2-3-5-9-16;/h12,14H,2-11H2,1H3;1H.
What are the key properties of 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride?
1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride has a molecular weight of 275.82 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride is sourced from PubChem (CID 119922846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).