1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone

C16H25N3O — CID 106759777

IUPAC1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone
SMILESCN(C)c1ccccc1NCC(=O)N1CCCCCC1
InChIInChI=1S/C16H25N3O/c1-18(2)15-10-6-5-9-14(15)17-13-16(20)19-11-7-3-4-8-12-19/h5-6,9-10,17H,3-4,7-8,11-13H2,1-2H3
InChIKeyABOVEVCTMWNHTD-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.57
Rot. Bonds4

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

1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone (PubChem CID 106759777) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone
PubChem CID106759777
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone
SMILESCN(C)c1ccccc1NCC(=O)N1CCCCCC1
InChIInChI=1S/C16H25N3O/c1-18(2)15-10-6-5-9-14(15)17-13-16(20)19-11-7-3-4-8-12-19/h5-6,9-10,17H,3-4,7-8,11-13H2,1-2H3
InChIKeyABOVEVCTMWNHTD-UHFFFAOYSA-N
XLogP2.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-tert-butylanilino)-1-piperidin-1-ylethanone
CID 60685891
2-(naphthalen-1-ylamino)-1-piperidin-1-ylethanone
CID 28568569
2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 28580921
1-(azepan-1-yl)-2-[2-(difluoromethoxy)anilino]ethanone
CID 43217745
1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone
CID 103721440
2-[2-(difluoromethoxy)anilino]-1-pyrrolidin-1-ylethanone
CID 43217747
1-piperidin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethanone
CID 28573004
2-[2-(3-methylpyrazol-1-yl)anilino]-1-piperidin-1-ylethanone
CID 154778909
2-[[2-(azocan-1-yl)-2-oxoethyl]amino]-N-cyclopropylbenzamide
CID 51260492
4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54838444
1-(4-acetylpiperazin-1-yl)-2-(2-ethylanilino)ethanone
CID 108996156
2-[[2-(azocan-1-yl)-2-oxoethyl]amino]-N-prop-2-enylbenzamide
CID 86911517

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone (CID 106759777) is 1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone is CN(C)c1ccccc1NCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone?
The InChIKey is ABOVEVCTMWNHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-18(2)15-10-6-5-9-14(15)17-13-16(20)19-11-7-3-4-8-12-19/h5-6,9-10,17H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone?
1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone has a molecular weight of 275.40 g/mol, XLogP of 2.57, 4 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-[2-(dimethylamino)anilino]ethanone is sourced from PubChem (CID 106759777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).