4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid

C22H29NO3 — CID 120674341

IUPAC4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCCCCC2/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H29NO3/c24-21(18-11-13-19(14-12-18)22(25)26)23-16-6-2-5-9-20(23)15-10-17-7-3-1-4-8-17/h1,3-4,7-8,10,15,18-20H,2,5-6,9,11-14,16H2,(H,25,26)/b15-10+
InChIKeySFEFYFIFWLPUMD-XNTDXEJSSA-N
MW355.48 g/mol
LogP4.36
Rot. Bonds4

About 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid

4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 120674341) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID120674341
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCCCCC2/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H29NO3/c24-21(18-11-13-19(14-12-18)22(25)26)23-16-6-2-5-9-20(23)15-10-17-7-3-1-4-8-17/h1,3-4,7-8,10,15,18-20H,2,5-6,9,11-14,16H2,(H,25,26)/b15-10+
InChIKeySFEFYFIFWLPUMD-XNTDXEJSSA-N
XLogP4.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[(E)-2-phenylethenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674645
(5S)-5-[2-oxo-2-[2-[(E)-2-phenylethenyl]azepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 132971591
5-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridine-3-carboxamide
CID 75501574
5-[(2R)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124890677
4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid
CID 122022245
2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one
CID 97030316
2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)piperidine
CID 11723464
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
4-[2-(2-chlorophenyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674060
1-hydroxy-2-(2-phenylethenyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 70581540
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 17426182
4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid (CID 120674341) is 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCCCCC2/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is SFEFYFIFWLPUMD-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H29NO3/c24-21(18-11-13-19(14-12-18)22(25)26)23-16-6-2-5-9-20(23)15-10-17-7-3-1-4-8-17/h1,3-4,7-8,10,15,18-20H,2,5-6,9,11-14,16H2,(H,25,26)/b15-10+.
What are the key properties of 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).