ethyl 1-methyl-4-phenylazepane-4-carboxylate

C16H23NO2 — CID 6469

💊View drug profile → ethoheptazine
IUPACethyl 1-methyl-4-phenylazepane-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCN(C)CC1
InChIInChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
InChIKeyWGJHHMKQBWSQIY-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.60
Rot. Bonds3

About ethyl 1-methyl-4-phenylazepane-4-carboxylate

ethyl 1-methyl-4-phenylazepane-4-carboxylate (PubChem CID 6469) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 1-methyl-4-phenylazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-phenylazepane-4-carboxylate
PubChem CID6469
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl 1-methyl-4-phenylazepane-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCCN(C)CC1
InChIInChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3
InChIKeyWGJHHMKQBWSQIY-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-Piperidinecarboxylic acid, 4-phenyl-, ethyl ester, hydrochloride (1:1)
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-phenylazepane-4-carboxylate?
The IUPAC name of ethyl 1-methyl-4-phenylazepane-4-carboxylate (CID 6469) is ethyl 1-methyl-4-phenylazepane-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-phenylazepane-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-phenylazepane-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCCN(C)CC1.
What is the InChIKey of ethyl 1-methyl-4-phenylazepane-4-carboxylate?
The InChIKey is WGJHHMKQBWSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-phenylazepane-4-carboxylate?
ethyl 1-methyl-4-phenylazepane-4-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-phenylazepane-4-carboxylate is sourced from PubChem (CID 6469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).