3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride

C16H24Cl2N2O3 — CID 56797284

IUPAC3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride
SMILESCCOc1c(Cl)cc(CNC2CCCCNC2=O)cc1OC.Cl
InChIInChI=1S/C16H23ClN2O3.ClH/c1-3-22-15-12(17)8-11(9-14(15)21-2)10-19-13-6-4-5-7-18-16(13)20;/h8-9,13,19H,3-7,10H2,1-2H3,(H,18,20);1H
InChIKeySQSROFJDPZWAPT-UHFFFAOYSA-N
MW363.29 g/mol
LogP2.93
Rot. Bonds6

About 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride

3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride (PubChem CID 56797284) has the molecular formula C16H24Cl2N2O3 and a molecular weight of 363.29 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride
PubChem CID56797284
Molecular FormulaC16H24Cl2N2O3
Molecular Weight363.29 g/mol
Exact Mass362.12
IUPAC Name3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride
SMILESCCOc1c(Cl)cc(CNC2CCCCNC2=O)cc1OC.Cl
InChIInChI=1S/C16H23ClN2O3.ClH/c1-3-22-15-12(17)8-11(9-14(15)21-2)10-19-13-6-4-5-7-18-16(13)20;/h8-9,13,19H,3-7,10H2,1-2H3,(H,18,20);1H
InChIKeySQSROFJDPZWAPT-UHFFFAOYSA-N
XLogP2.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one
CID 46993201
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one
CID 62094486
3-[(3,4,5-trimethoxyphenyl)methylamino]piperidin-2-one
CID 62093386
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
3-chloro-4-ethoxy-5-methoxy-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 94799711
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]azepan-2-one;hydrochloride
CID 56814243
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570
3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylamino]pyrrolidin-2-one
CID 67000106
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17295895
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride?
The IUPAC name of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride (CID 56797284) is 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride.
What is the SMILES notation for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride?
The canonical SMILES for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride is CCOc1c(Cl)cc(CNC2CCCCNC2=O)cc1OC.Cl.
What is the InChIKey of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride?
The InChIKey is SQSROFJDPZWAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3.ClH/c1-3-22-15-12(17)8-11(9-14(15)21-2)10-19-13-6-4-5-7-18-16(13)20;/h8-9,13,19H,3-7,10H2,1-2H3,(H,18,20);1H.
What are the key properties of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride?
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride has a molecular weight of 363.29 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride is sourced from PubChem (CID 56797284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).