ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate

C24H35NO3 — CID 46944064

IUPACethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1
InChIInChI=1S/C24H35NO3/c1-6-28-22(27)17-8-7-14-25(15-11-17)21(26)18-9-10-19-20(16-18)24(4,5)13-12-23(19,2)3/h9-10,16-17H,6-8,11-15H2,1-5H3
InChIKeyUSNFFCAZKRKWJR-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.84
Rot. Bonds3

About ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate

ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate (PubChem CID 46944064) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate
PubChem CID46944064
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Nameethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1
InChIInChI=1S/C24H35NO3/c1-6-28-22(27)17-8-7-14-25(15-11-17)21(26)18-9-10-19-20(16-18)24(4,5)13-12-23(19,2)3/h9-10,16-17H,6-8,11-15H2,1-5H3
InChIKeyUSNFFCAZKRKWJR-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate with MolForge

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Related Compounds

Ethyl 1-(naphthalene-1-carbonyl)piperidine-3-carboxylate
CID 3502152
Ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate
CID 46947947
3-Methyl-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)piperidine-3-carboxylic acid
CID 49792399
Ethyl 4-(2-methoxyethyl)-1-[(3'-methylbiphenyl-2-yl)carbonyl]piperidine-4-carboxylate
CID 16192242
Ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate
CID 46947923
Ethyl 1-(3-fluoro-4-methylbenzoyl)azepane-4-carboxylate
CID 46947992
Ethyl 3-methyl-1-(4-phenylbenzoyl)piperidine-3-carboxylate
CID 49790080
N-(2-methoxyethyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxamide
CID 49790349
Ethyl 1-(4-fluoro-3-methylbenzoyl)azepane-4-carboxylate
CID 46948205
Ethyl 1-(5-fluoro-2-methylbenzoyl)azepane-4-carboxylate
CID 49789673
Ethyl 3-methyl-1-(naphthalene-1-carbonyl)piperidine-3-carboxylate
CID 49790601
Ethyl 1-(naphthalene-2-carbonyl)azepane-4-carboxylate
CID 49792313

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate?
The IUPAC name of ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate (CID 46944064) is ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate?
The canonical SMILES for ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1.
What is the InChIKey of ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate?
The InChIKey is USNFFCAZKRKWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-6-28-22(27)17-8-7-14-25(15-11-17)21(26)18-9-10-19-20(16-18)24(4,5)13-12-23(19,2)3/h9-10,16-17H,6-8,11-15H2,1-5H3.
What are the key properties of ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate?
ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate has a molecular weight of 385.55 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)azepane-4-carboxylate is sourced from PubChem (CID 46944064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).