methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate

C19H27NO3 — CID 135156410

IUPACmethyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\CCCN(CC(C)(C)O)CC2)cc1
InChIInChI=1S/C19H27NO3/c1-19(2,22)14-20-11-4-5-15(10-12-20)13-16-6-8-17(9-7-16)18(21)23-3/h6-9,13,22H,4-5,10-12,14H2,1-3H3/b15-13+
InChIKeyZMDJVKKNFIQASE-FYWRMAATSA-N
MW317.43 g/mol
LogP3.11
Rot. Bonds4

About methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate

methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate (PubChem CID 135156410) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
PubChem CID135156410
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\CCCN(CC(C)(C)O)CC2)cc1
InChIInChI=1S/C19H27NO3/c1-19(2,22)14-20-11-4-5-15(10-12-20)13-16-6-8-17(9-7-16)18(21)23-3/h6-9,13,22H,4-5,10-12,14H2,1-3H3/b15-13+
InChIKeyZMDJVKKNFIQASE-FYWRMAATSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
CID 153406034
methyl 4-[(Z)-azepan-4-ylidenemethyl]benzoate;hydrochloride
CID 126844847
methyl 4-(azepan-4-ylidenemethyl)benzoate;hydrochloride
CID 142389595
tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate
CID 174404469
methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
CID 122638957
methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
CID 126844828
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate (CID 135156410) is methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\CCCN(CC(C)(C)O)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate?
The InChIKey is ZMDJVKKNFIQASE-FYWRMAATSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2,22)14-20-11-4-5-15(10-12-20)13-16-6-8-17(9-7-16)18(21)23-3/h6-9,13,22H,4-5,10-12,14H2,1-3H3/b15-13+.
What are the key properties of methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate?
methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate has a molecular weight of 317.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate is sourced from PubChem (CID 135156410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).