methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride

C17H27ClN2O2 — CID 120844863

IUPACmethyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride
SMILESCCN(Cc1cccc(C(=O)OC)c1)C1CCCNCC1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-3-19(16-8-5-10-18-11-9-16)13-14-6-4-7-15(12-14)17(20)21-2;/h4,6-7,12,16,18H,3,5,8-11,13H2,1-2H3;1H
InChIKeyFMXHPSJYOSKHRL-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.86
Rot. Bonds5

About methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride

methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride (PubChem CID 120844863) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride
PubChem CID120844863
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Namemethyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride
SMILESCCN(Cc1cccc(C(=O)OC)c1)C1CCCNCC1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-3-19(16-8-5-10-18-11-9-16)13-14-6-4-7-15(12-14)17(20)21-2;/h4,6-7,12,16,18H,3,5,8-11,13H2,1-2H3;1H
InChIKeyFMXHPSJYOSKHRL-UHFFFAOYSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]benzoate
CID 60805783
methyl 3-[[ethyl(piperidin-3-yl)amino]methyl]benzoate
CID 63636262
methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
CID 120835573
3-[[piperidin-4-yl(propyl)amino]methyl]benzamide;hydrochloride
CID 119933024
methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
CID 119994180
3-[[cyclopropyl(ethyl)amino]methyl]benzohydrazide
CID 55214209
N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844817
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]furan-2-carboxylate
CID 60806955
N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844783
N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844771
methyl 2-[[ethyl(piperidin-4-yl)amino]methyl]furan-3-carboxylate
CID 60807301

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride (CID 120844863) is methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride is CCN(Cc1cccc(C(=O)OC)c1)C1CCCNCC1.Cl.
What is the InChIKey of methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride?
The InChIKey is FMXHPSJYOSKHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-3-19(16-8-5-10-18-11-9-16)13-14-6-4-7-15(12-14)17(20)21-2;/h4,6-7,12,16,18H,3,5,8-11,13H2,1-2H3;1H.
What are the key properties of methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride?
methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 120844863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).