(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene

C33H37F3N2O2 — CID 144916195

IUPAC(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene
SMILESC=C(/C=C(\Nc1cccc(CN)c1)C(C)=O)C(F)(F)F.Cc1cccc(C(OCCC2CC2)c2ccccc2)c1
InChIInChI=1S/C19H22O.C14H15F3N2O/c1-15-6-5-9-18(14-15)19(17-7-3-2-4-8-17)20-13-12-16-10-11-16;1-9(14(15,16)17)6-13(10(2)20)19-12-5-3-4-11(7-12)8-18/h2-9,14,16,19H,10-13H2,1H3;3-7,19H,1,8,18H2,2H3/b;13-6-
InChIKeyJLULXGJIUXRWHP-KZWXERBNSA-N
MW550.67 g/mol
LogP8.05
Rot. Bonds11

About (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene

(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene (PubChem CID 144916195) has the molecular formula C33H37F3N2O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene.

Molecular Properties

Compound Name(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene
PubChem CID144916195
Molecular FormulaC33H37F3N2O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC Name(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene
SMILESC=C(/C=C(\Nc1cccc(CN)c1)C(C)=O)C(F)(F)F.Cc1cccc(C(OCCC2CC2)c2ccccc2)c1
InChIInChI=1S/C19H22O.C14H15F3N2O/c1-15-6-5-9-18(14-15)19(17-7-3-2-4-8-17)20-13-12-16-10-11-16;1-9(14(15,16)17)6-13(10(2)20)19-12-5-3-4-11(7-12)8-18/h2-9,14,16,19H,10-13H2,1H3;3-7,19H,1,8,18H2,2H3/b;13-6-
InChIKeyJLULXGJIUXRWHP-KZWXERBNSA-N
XLogP8.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916206
(2Z)-2-[3-(aminomethyl)anilino]-4-(trifluoromethyl)penta-2,4-dienal;3-(3-cyclopropyl-1-phenylpropyl)-N-methylaniline;ethane
CID 144916735
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916638
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916347
(5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine
CID 144916323
(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
CID 144916655
2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681408
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689
tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol
CID 144916607
3-[[(3Z)-5-methyl-2-oxohexa-3,5-dien-3-yl]amino]benzonitrile;(3-methylphenyl)-phenylmethanol
CID 144917091
1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163812501

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene?
The IUPAC name of (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene (CID 144916195) is (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene.
What is the SMILES notation for (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene?
The canonical SMILES for (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene is C=C(/C=C(\Nc1cccc(CN)c1)C(C)=O)C(F)(F)F.Cc1cccc(C(OCCC2CC2)c2ccccc2)c1.
What is the InChIKey of (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene?
The InChIKey is JLULXGJIUXRWHP-KZWXERBNSA-N. The full InChI is InChI=1S/C19H22O.C14H15F3N2O/c1-15-6-5-9-18(14-15)19(17-7-3-2-4-8-17)20-13-12-16-10-11-16;1-9(14(15,16)17)6-13(10(2)20)19-12-5-3-4-11(7-12)8-18/h2-9,14,16,19H,10-13H2,1H3;3-7,19H,1,8,18H2,2H3/b;13-6-.
What are the key properties of (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene?
(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene has a molecular weight of 550.67 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene is sourced from PubChem (CID 144916195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).