1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone

C16H31N3O — CID 78915392

IUPAC1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone
SMILESCN(C)C1(CNCC(=O)N2CCCCCC2)CCCC1
InChIInChI=1S/C16H31N3O/c1-18(2)16(9-5-6-10-16)14-17-13-15(20)19-11-7-3-4-8-12-19/h17H,3-14H2,1-2H3
InChIKeyUHPIYHHTAHAEML-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.85
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone

1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone (PubChem CID 78915392) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone
PubChem CID78915392
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone
SMILESCN(C)C1(CNCC(=O)N2CCCCCC2)CCCC1
InChIInChI=1S/C16H31N3O/c1-18(2)16(9-5-6-10-16)14-17-13-15(20)19-11-7-3-4-8-12-19/h17H,3-14H2,1-2H3
InChIKeyUHPIYHHTAHAEML-UHFFFAOYSA-N
XLogP1.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclobut-3-ene-1,2-dione
CID 86206825
N-carbamoyl-2-[[1-(dimethylamino)cyclopentyl]methylamino]acetamide
CID 78915468
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 107163702
N-cycloheptyl-2-[[1-(dimethylamino)cyclopentyl]methylamino]acetamide
CID 78915214
N-cyclopropyl-2-[[1-(dimethylamino)cyclopentyl]methylamino]acetamide
CID 78915425
propan-2-yl 2-[[1-(dimethylamino)cyclobutyl]methylamino]acetate
CID 105416997
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 103966507
1-[(2-bromoprop-2-enylamino)methyl]-N,N-dimethylcyclopentan-1-amine
CID 83121523
2-(2-ethylbutylamino)-1-piperidin-1-ylethanone
CID 115756524
(3R)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 94090965
N,N-dimethyl-1-[[(1-methylpiperidin-4-yl)methylamino]methyl]cyclohexan-1-amine
CID 62654686
tert-butyl 2-[[1-(dimethylamino)cyclobutyl]methylamino]acetate
CID 105416864

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone (CID 78915392) is 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone is CN(C)C1(CNCC(=O)N2CCCCCC2)CCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone?
The InChIKey is UHPIYHHTAHAEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-18(2)16(9-5-6-10-16)14-17-13-15(20)19-11-7-3-4-8-12-19/h17H,3-14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone?
1-(azepan-1-yl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone has a molecular weight of 281.44 g/mol, XLogP of 1.85, 5 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-[[1-(dimethylamino)cyclopentyl]methylamino]ethanone is sourced from PubChem (CID 78915392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).