ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate

C22H25NO3 — CID 46947923

IUPACethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C22H25NO3/c1-2-26-22(25)20-9-6-15-23(16-14-20)21(24)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3
InChIKeyADAZYBDLWVPZTI-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.16
Rot. Bonds4

About ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate

ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate (PubChem CID 46947923) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate
PubChem CID46947923
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C22H25NO3/c1-2-26-22(25)20-9-6-15-23(16-14-20)21(24)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3
InChIKeyADAZYBDLWVPZTI-UHFFFAOYSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,7-dioxo-5,7-dihydro-6H-dibenzo[c,e]azepin-6-yl)ethyl propionate
CID 714766
N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)[1,1'-biphenyl]-4-carboxamide
CID 4017619
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017
Ethyl 1-benzoylpiperidine-4-carboxylate
CID 735824
Ethyl 1-(4-methylbenzoyl)piperidine-4-carboxylate
CID 779703
2-Pyrrolidinone, 1-((1,1'-biphenyl)-4-ylcarbonyl)-5-ethoxy-, (+-)-
CID 3077935
2-Pyrrolidinone, 1-((1,1'-biphenyl)-4-ylcarbonyl)-5-(pentyloxy)-, (+-)-
CID 3077947
Ethyl 1-[2-(2-phenylethyl)benzoyl]-4-piperidinecarboxylate
CID 2978108
6-(3-Methoxypropyl)benzo[d][2]benzazepine-5,7-dione
CID 3237002
Ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 25162718
Ethyl 1-[3-(trifluoromethyl)benzoyl]azepane-4-carboxylate
CID 46947947
Ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate
CID 46948191

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate?
The IUPAC name of ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate (CID 46947923) is ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate?
The canonical SMILES for ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate?
The InChIKey is ADAZYBDLWVPZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-2-26-22(25)20-9-6-15-23(16-14-20)21(24)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3.
What are the key properties of ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate?
ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-phenylbenzoyl)azepane-4-carboxylate is sourced from PubChem (CID 46947923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).