methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride

C15H20ClNO2 — CID 142389595

IUPACmethyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C=C2CCCNCC2)cc1.Cl
InChIInChI=1S/C15H19NO2.ClH/c1-18-15(17)14-6-4-13(5-7-14)11-12-3-2-9-16-10-8-12;/h4-7,11,16H,2-3,8-10H2,1H3;1H
InChIKeyRFBWJBYUDZDYPD-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.05
Rot. Bonds2

About methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride

methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride (PubChem CID 142389595) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride
PubChem CID142389595
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namemethyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C=C2CCCNCC2)cc1.Cl
InChIInChI=1S/C15H19NO2.ClH/c1-18-15(17)14-6-4-13(5-7-14)11-12-3-2-9-16-10-8-12;/h4-7,11,16H,2-3,8-10H2,1H3;1H
InChIKeyRFBWJBYUDZDYPD-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(Z)-azepan-4-ylidenemethyl]benzoate;hydrochloride
CID 126844847
tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate
CID 174404469
methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
CID 126844828
methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
CID 135156410
methyl 4-[[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
CID 153406034
4-[(4-bromophenyl)methylidene]azepane
CID 71276688
methyl (2E)-2-(azepan-4-ylidene)acetate
CID 83846133
methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
CID 122638957
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-piperidin-4-yloxybenzoate;hydrochloride
CID 53410621
(4Z)-4-[(3,5-difluorophenyl)methylidene]azepane;hydrochloride
CID 126844668
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride (CID 142389595) is methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride is COC(=O)c1ccc(C=C2CCCNCC2)cc1.Cl.
What is the InChIKey of methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride?
The InChIKey is RFBWJBYUDZDYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.ClH/c1-18-15(17)14-6-4-13(5-7-14)11-12-3-2-9-16-10-8-12;/h4-7,11,16H,2-3,8-10H2,1H3;1H.
What are the key properties of methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride?
methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride has a molecular weight of 281.78 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride is sourced from PubChem (CID 142389595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).