benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate

C21H25NO3 — CID 121147148

IUPACbenzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
SMILESCOc1ccc(C2CCCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H25NO3/c1-24-20-12-10-18(11-13-20)19-9-5-6-14-22(15-19)21(23)25-16-17-7-3-2-4-8-17/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3
InChIKeySEFSPYKMQHKXTI-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.60
Rot. Bonds4

About benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate

benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate (PubChem CID 121147148) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
PubChem CID121147148
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
SMILESCOc1ccc(C2CCCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C21H25NO3/c1-24-20-12-10-18(11-13-20)19-9-5-6-14-22(15-19)21(23)25-16-17-7-3-2-4-8-17/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3
InChIKeySEFSPYKMQHKXTI-UHFFFAOYSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one
CID 121146998
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate?
The IUPAC name of benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate (CID 121147148) is benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate?
The canonical SMILES for benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate is COc1ccc(C2CCCCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate?
The InChIKey is SEFSPYKMQHKXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-24-20-12-10-18(11-13-20)19-9-5-6-14-22(15-19)21(23)25-16-17-7-3-2-4-8-17/h2-4,7-8,10-13,19H,5-6,9,14-16H2,1H3.
What are the key properties of benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate?
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate is sourced from PubChem (CID 121147148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).