1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone

C16H22N2O2 — CID 154774512

IUPAC1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone
SMILESCCOc1ccc(C(=O)CNC2=NCCCCC2)cc1
InChIInChI=1S/C16H22N2O2/c1-2-20-14-9-7-13(8-10-14)15(19)12-18-16-6-4-3-5-11-17-16/h7-10H,2-6,11-12H2,1H3,(H,17,18)
InChIKeySVGCUTCGBSFICN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.83
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone

1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone (PubChem CID 154774512) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone
PubChem CID154774512
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone
SMILESCCOc1ccc(C(=O)CNC2=NCCCCC2)cc1
InChIInChI=1S/C16H22N2O2/c1-2-20-14-9-7-13(8-10-14)15(19)12-18-16-6-4-3-5-11-17-16/h7-10H,2-6,11-12H2,1H3,(H,17,18)
InChIKeySVGCUTCGBSFICN-UHFFFAOYSA-N
XLogP2.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride
CID 21203685
1-(4-bromophenyl)-2-[4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone
CID 4752515
2-[4-ethoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 4751913
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
CID 171336518
N-[2-(4-ethoxyphenyl)-2-oxoethyl]propanamide
CID 94262497
1-(4-ethoxyphenyl)-3-(4-ethylphenyl)propane-1,3-dione
CID 18428768
1-(4-ethoxyphenyl)-2-(2-hydroxyethylamino)ethanone
CID 82101873
3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
CID 6947222
N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79507627
1-(4-ethoxyphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101894
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
1-(4-ethoxyphenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone;hydrobromide
CID 45135947

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone (CID 154774512) is 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone is CCOc1ccc(C(=O)CNC2=NCCCCC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone?
The InChIKey is SVGCUTCGBSFICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-20-14-9-7-13(8-10-14)15(19)12-18-16-6-4-3-5-11-17-16/h7-10H,2-6,11-12H2,1H3,(H,17,18).
What are the key properties of 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone?
1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone is sourced from PubChem (CID 154774512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).