1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone

C17H26N2O2 — CID 109000634

IUPAC1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
SMILESCOc1ccccc1CCNCC(=O)N1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-21-16-9-5-4-8-15(16)10-11-18-14-17(20)19-12-6-2-3-7-13-19/h4-5,8-9,18H,2-3,6-7,10-14H2,1H3
InChIKeyQTDRKMQNBDPXQH-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.23
Rot. Bonds6

About 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone

1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone (PubChem CID 109000634) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
PubChem CID109000634
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
SMILESCOc1ccccc1CCNCC(=O)N1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-21-16-9-5-4-8-15(16)10-11-18-14-17(20)19-12-6-2-3-7-13-19/h4-5,8-9,18H,2-3,6-7,10-14H2,1H3
InChIKeyQTDRKMQNBDPXQH-UHFFFAOYSA-N
XLogP2.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
ethyl 4-[2-[2-(2-methoxyphenyl)ethylamino]acetyl]piperazine-1-carboxylate
CID 109000609
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000606
1-(4-benzylpiperidin-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000628
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000050
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30672521
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000642
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea
CID 52810254
2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109358
2-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 36866031
ethyl 4-[2-[2-(2-methoxyphenyl)ethylcarbamoylamino]acetyl]piperazine-1-carboxylate
CID 110625494

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone (CID 109000634) is 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone is COc1ccccc1CCNCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone?
The InChIKey is QTDRKMQNBDPXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-21-16-9-5-4-8-15(16)10-11-18-14-17(20)19-12-6-2-3-7-13-19/h4-5,8-9,18H,2-3,6-7,10-14H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone?
1-(azepan-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.23, 6 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-(2-methoxyphenyl)ethylamino]ethanone is sourced from PubChem (CID 109000634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).