2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid

C16H19NO3 — CID 60832118

IUPAC2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)C2CC=CCC2)cc1
InChIInChI=1S/C16H19NO3/c1-12-7-9-14(10-8-12)17(11-15(18)19)16(20)13-5-3-2-4-6-13/h2-3,7-10,13H,4-6,11H2,1H3,(H,18,19)
InChIKeyYFRIAFVTBQKRFL-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.77
Rot. Bonds4

About 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid

2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid (PubChem CID 60832118) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid
PubChem CID60832118
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)C2CC=CCC2)cc1
InChIInChI=1S/C16H19NO3/c1-12-7-9-14(10-8-12)17(11-15(18)19)16(20)13-5-3-2-4-6-13/h2-3,7-10,13H,4-6,11H2,1H3,(H,18,19)
InChIKeyYFRIAFVTBQKRFL-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.77
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

N-(furan-2-ylmethyl)-N-(4-methylphenyl)cyclohex-3-ene-1-carboxamide
CID 75853603
2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid
CID 60830600
2-[cyclohex-3-ene-1-carbonyl(methyl)amino]acetic acid
CID 24696987
2-(4-methyl-N-(2-methylpiperidine-4-carbonyl)anilino)acetic acid
CID 106739630
2-(4-methyl-N-[(2S)-piperidine-2-carbonyl]anilino)acetic acid
CID 104913597
2-[cyclohex-3-ene-1-carbonyl(ethyl)amino]acetic acid
CID 61021350
2-(4-methyl-N-(5-methyloxolane-2-carbonyl)anilino)acetic acid
CID 81324454
2-[4-chloro-N-(cycloheptanecarbonyl)anilino]acetic acid
CID 62586659
2-[N-(cyclopropanecarbonyl)-4-fluoroanilino]acetic acid
CID 28765585
3-[ethyl-(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550633
2-(N-[cyclopropyl(ethyl)carbamoyl]-4-methylanilino)acetic acid
CID 61194123
2-[N-(cyclopentylmethylcarbamoyl)-4-methylanilino]acetic acid
CID 61198585

Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid (CID 60832118) is 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)C(=O)C2CC=CCC2)cc1.
What is the InChIKey of 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid?
The InChIKey is YFRIAFVTBQKRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-7-9-14(10-8-12)17(11-15(18)19)16(20)13-5-3-2-4-6-13/h2-3,7-10,13H,4-6,11H2,1H3,(H,18,19).
What are the key properties of 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid?
2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 60832118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).