2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid

C15H18N2O3 — CID 72695072

IUPAC2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid
SMILESCOc1ccc(NC2=C/C(=N/CC(=O)O)CCC2)cc1
InChIInChI=1S/C15H18N2O3/c1-20-14-7-5-11(6-8-14)17-13-4-2-3-12(9-13)16-10-15(18)19/h5-9,17H,2-4,10H2,1H3,(H,18,19)/b16-12+
InChIKeyNJZUWDVLPCCHRP-FOWTUZBSSA-N
MW274.32 g/mol
LogP2.70
Rot. Bonds5

About 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid

2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid (PubChem CID 72695072) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid
PubChem CID72695072
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid
SMILESCOc1ccc(NC2=C/C(=N/CC(=O)O)CCC2)cc1
InChIInChI=1S/C15H18N2O3/c1-20-14-7-5-11(6-8-14)17-13-4-2-3-12(9-13)16-10-15(18)19/h5-9,17H,2-4,10H2,1H3,(H,18,19)/b16-12+
InChIKeyNJZUWDVLPCCHRP-FOWTUZBSSA-N
XLogP2.70
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride
CID 157374155
methyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]acetate
CID 118132037
1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one
CID 118122860
2-[[4-(4-methoxyanilino)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084788
2-[3-(4-methoxyanilino)phenyl]acetic acid
CID 155289963
3-(4-pentoxyanilino)cyclohex-2-en-1-one
CID 3252186
N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 677721
4-[[1-(4-methoxyphenyl)-5-oxo-2H-pyrrol-3-yl]amino]benzoic acid
CID 100830492
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 45071499
2,5-bis(4-methoxyanilino)terephthalic acid
CID 3084837
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone
CID 118123008

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid?
The IUPAC name of 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid (CID 72695072) is 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid.
What is the SMILES notation for 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid?
The canonical SMILES for 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid is COc1ccc(NC2=C/C(=N/CC(=O)O)CCC2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid?
The InChIKey is NJZUWDVLPCCHRP-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-20-14-7-5-11(6-8-14)17-13-4-2-3-12(9-13)16-10-15(18)19/h5-9,17H,2-4,10H2,1H3,(H,18,19)/b16-12+.
What are the key properties of 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid?
2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid is sourced from PubChem (CID 72695072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).