5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene

C21H30N2O2 — CID 164531177

IUPAC5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
SMILESC=CC.CC/N=C/C(=C\N)c1cc(O)c(C2C=C(C)CCC2)c(O)c1
InChIInChI=1S/C18H24N2O2.C3H6/c1-3-20-11-15(10-19)14-8-16(21)18(17(22)9-14)13-6-4-5-12(2)7-13;1-3-2/h7-11,13,21-22H,3-6,19H2,1-2H3;3H,1H2,2H3/b15-10+,20-11+;
InChIKeyATVSJWWCTITERX-JZHHHKINSA-N
MW342.48 g/mol
LogP4.89
Rot. Bonds4

About 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene

5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene (PubChem CID 164531177) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
PubChem CID164531177
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
SMILESC=CC.CC/N=C/C(=C\N)c1cc(O)c(C2C=C(C)CCC2)c(O)c1
InChIInChI=1S/C18H24N2O2.C3H6/c1-3-20-11-15(10-19)14-8-16(21)18(17(22)9-14)13-6-4-5-12(2)7-13;1-3-2/h7-11,13,21-22H,3-6,19H2,1-2H3;3H,1H2,2H3/b15-10+,20-11+;
InChIKeyATVSJWWCTITERX-JZHHHKINSA-N
XLogP4.89
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-methyl-2-[(1S)-3-methylcyclohex-2-en-1-yl]benzene-1,3-diol;prop-1-ene
CID 172579088
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
5-(2-hydroxyethyl)-2-[(1S)-3-methylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 164541251
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
2-(3-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)sulfanyloxybenzene-1,3-diol;prop-1-ene
CID 155724421
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-(morpholin-4-ylmethyl)benzene-1,3-diol;prop-1-ene
CID 172579099
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
5-cyclohexyl-3-(ethenoxymethyl)-2-(3-methylcyclohex-2-en-1-yl)phenol
CID 177218838
CID 164591569
CID 164591569
ethane;5-ethyl-2-(3-methylcyclohex-2-en-1-yl)-4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,3-diol;prop-1-ene
CID 172579152
[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene
CID 170716345

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene?
The IUPAC name of 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene (CID 164531177) is 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene.
What is the SMILES notation for 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene?
The canonical SMILES for 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene is C=CC.CC/N=C/C(=C\N)c1cc(O)c(C2C=C(C)CCC2)c(O)c1.
What is the InChIKey of 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene?
The InChIKey is ATVSJWWCTITERX-JZHHHKINSA-N. The full InChI is InChI=1S/C18H24N2O2.C3H6/c1-3-20-11-15(10-19)14-8-16(21)18(17(22)9-14)13-6-4-5-12(2)7-13;1-3-2/h7-11,13,21-22H,3-6,19H2,1-2H3;3H,1H2,2H3/b15-10+,20-11+;.
What are the key properties of 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene?
5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene has a molecular weight of 342.48 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene is sourced from PubChem (CID 164531177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).