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

C17H23NO3 — CID 103277302

IUPAC2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid
SMILESCOc1cccc(NC(C(=O)O)C2CC(C)=CC(C)C2)c1
InChIInChI=1S/C17H23NO3/c1-11-7-12(2)9-13(8-11)16(17(19)20)18-14-5-4-6-15(10-14)21-3/h4-7,10-11,13,16,18H,8-9H2,1-3H3,(H,19,20)
InChIKeyCSHFUKCJYIEILM-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.55
Rot. Bonds5

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

2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid (PubChem CID 103277302) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid
PubChem CID103277302
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid
SMILESCOc1cccc(NC(C(=O)O)C2CC(C)=CC(C)C2)c1
InChIInChI=1S/C17H23NO3/c1-11-7-12(2)9-13(8-11)16(17(19)20)18-14-5-4-6-15(10-14)21-3/h4-7,10-11,13,16,18H,8-9H2,1-3H3,(H,19,20)
InChIKeyCSHFUKCJYIEILM-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
CID 54890217
2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetic acid
CID 82838074
ethyl 2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetate
CID 82840137
N-(1-cyclopropylethyl)-3-methoxyaniline
CID 43196364
2-(3-bromo-5-methoxyanilino)-2-cyclopropylacetic acid
CID 103262074
N-cyclopropyl-2-(3-methoxyanilino)propanamide
CID 43085846
2-cyclopropyl-2-[(3-methoxyphenyl)sulfonylamino]acetic acid
CID 81258396
2-(3,4-difluorophenyl)-2-(3-methoxyanilino)acetic acid
CID 60993011
2-(3-methoxyanilino)-2-(oxolan-2-yl)acetamide
CID 82838220
2-cyclopropyl-2-(3-iodoanilino)acetic acid
CID 103236721
2-cyclopropyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 103258095
2,2-dichloro-N-(3-methoxyphenyl)acetamide
CID 5097021

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid?
The IUPAC name of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid (CID 103277302) is 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid.
What is the SMILES notation for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid?
The canonical SMILES for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid is COc1cccc(NC(C(=O)O)C2CC(C)=CC(C)C2)c1.
What is the InChIKey of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid?
The InChIKey is CSHFUKCJYIEILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-7-12(2)9-13(8-11)16(17(19)20)18-14-5-4-6-15(10-14)21-3/h4-7,10-11,13,16,18H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid?
2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid has a molecular weight of 289.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(3-methoxyanilino)acetic acid is sourced from PubChem (CID 103277302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).