2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid

C16H27NO2 — CID 103277729

IUPAC2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
SMILESCC1=CC(C)CC(C(C(=O)O)N2CCCCCC2)C1
InChIInChI=1S/C16H27NO2/c1-12-9-13(2)11-14(10-12)15(16(18)19)17-7-5-3-4-6-8-17/h9,12,14-15H,3-8,10-11H2,1-2H3,(H,18,19)
InChIKeySHDZLPJGHKETOO-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.31
Rot. Bonds3

About 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid

2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid (PubChem CID 103277729) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
PubChem CID103277729
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
SMILESCC1=CC(C)CC(C(C(=O)O)N2CCCCCC2)C1
InChIInChI=1S/C16H27NO2/c1-12-9-13(2)11-14(10-12)15(16(18)19)17-7-5-3-4-6-8-17/h9,12,14-15H,3-8,10-11H2,1-2H3,(H,18,19)
InChIKeySHDZLPJGHKETOO-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid
CID 103277816
2-cyclohexyl-2-pyrrolidin-1-ylacetic acid
CID 43803517
1-(3,5-dimethylcyclohex-3-en-1-yl)-2,2-dimethylpropan-1-ol
CID 103277645
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103277043
2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277291
methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate
CID 103277276
3-amino-1-(3,5-dimethylcyclohex-3-en-1-yl)propan-1-ol
CID 103277877
2-(oxan-3-yl)-2-piperidin-1-ylacetic acid
CID 63740251
1-(3,5-dimethylcyclohex-3-en-1-yl)pentan-1-ol
CID 103277568
3-amino-2-piperidin-1-ylbutanoic acid
CID 67056291
2-cyclopropyl-2-(4-methylpiperazin-1-yl)acetic acid
CID 65419887
(3,5-dimethylcyclohex-3-en-1-yl)-(1-propylimidazol-2-yl)methanol
CID 103277462

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid (CID 103277729) is 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid is CC1=CC(C)CC(C(C(=O)O)N2CCCCCC2)C1.
What is the InChIKey of 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The InChIKey is SHDZLPJGHKETOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-12-9-13(2)11-14(10-12)15(16(18)19)17-7-5-3-4-6-8-17/h9,12,14-15H,3-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid has a molecular weight of 265.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid is sourced from PubChem (CID 103277729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).