1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one

C17H22N2O3 — CID 118122860

IUPAC1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one
SMILESCOC1=C(Nc2ccc(OC)cc2)CCC/C1=N\CC(C)=O
InChIInChI=1S/C17H22N2O3/c1-12(20)11-18-15-5-4-6-16(17(15)22-3)19-13-7-9-14(21-2)10-8-13/h7-10,19H,4-6,11H2,1-3H3/b18-15+
InChIKeyJHHVCEJSWPHRNN-OBGWFSINSA-N
MW302.37 g/mol
LogP3.18
Rot. Bonds6

About 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one

1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one (PubChem CID 118122860) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one.

Molecular Properties

Compound Name1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one
PubChem CID118122860
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one
SMILESCOC1=C(Nc2ccc(OC)cc2)CCC/C1=N\CC(C)=O
InChIInChI=1S/C17H22N2O3/c1-12(20)11-18-15-5-4-6-16(17(15)22-3)19-13-7-9-14(21-2)10-8-13/h7-10,19H,4-6,11H2,1-3H3/b18-15+
InChIKeyJHHVCEJSWPHRNN-OBGWFSINSA-N
XLogP3.18
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid
CID 72695072
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 45071499
1-[8-(4-methoxyanilino)-3,5,6,7-tetrahydro-2H-1,4-benzoxazin-3-yl]ethanone
CID 118123008
2-[[4-(4-methoxyanilino)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084788
methyl 2-(4-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 80570836
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
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
N-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866239
N-[4-(4-acetamidoanilino)phenyl]-4-methoxybenzamide
CID 112988363
2-(4-methoxyanilino)-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide
CID 7933100
2-[3-(4-methoxyanilino)phenyl]acetic acid
CID 155289963
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one?
The IUPAC name of 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one (CID 118122860) is 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one.
What is the SMILES notation for 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one?
The canonical SMILES for 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one is COC1=C(Nc2ccc(OC)cc2)CCC/C1=N\CC(C)=O.
What is the InChIKey of 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one?
The InChIKey is JHHVCEJSWPHRNN-OBGWFSINSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(20)11-18-15-5-4-6-16(17(15)22-3)19-13-7-9-14(21-2)10-8-13/h7-10,19H,4-6,11H2,1-3H3/b18-15+.
What are the key properties of 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one?
1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one has a molecular weight of 302.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one is sourced from PubChem (CID 118122860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).