benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate

C18H25NO2 — CID 10755735

IUPACbenzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCCCCC1=CCCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO2/c1-2-3-12-17-13-8-5-9-14-19(17)18(20)21-15-16-10-6-4-7-11-16/h4,6-7,10-11,13H,2-3,5,8-9,12,14-15H2,1H3
InChIKeyKLRJFFNHBFBQEG-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.88
Rot. Bonds5

About benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate

benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 10755735) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID10755735
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namebenzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCCCCC1=CCCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO2/c1-2-3-12-17-13-8-5-9-14-19(17)18(20)21-15-16-10-6-4-7-11-16/h4,6-7,10-11,13H,2-3,5,8-9,12,14-15H2,1H3
InChIKeyKLRJFFNHBFBQEG-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 10755735) is benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate is CCCCC1=CCCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is KLRJFFNHBFBQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-3-12-17-13-8-5-9-14-19(17)18(20)21-15-16-10-6-4-7-11-16/h4,6-7,10-11,13H,2-3,5,8-9,12,14-15H2,1H3.
What are the key properties of benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-butyl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 10755735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).