(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane

C33H38F3N3O2 — CID 144916655

IUPAC(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
SMILESC=C(/C=C(/C(=O)Nc1cccc(C(C)c2cccc(O)c2)c1)N(C)c1cccc(CN)c1)C(F)(F)F.CCC1CC1
InChIInChI=1S/C28H28F3N3O2.C5H10/c1-18(28(29,30)31)13-26(34(3)24-11-4-7-20(14-24)17-32)27(36)33-23-10-5-8-21(15-23)19(2)22-9-6-12-25(35)16-22;1-2-5-3-4-5/h4-16,19,35H,1,17,32H2,2-3H3,(H,33,36);5H,2-4H2,1H3/b26-13-;
InChIKeySZVSRQKQFHHXDS-BQHDHOAWSA-N
MW565.68 g/mol
LogP7.89
Rot. Bonds9

About (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane

(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane (PubChem CID 144916655) has the molecular formula C33H38F3N3O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane.

Molecular Properties

Compound Name(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
PubChem CID144916655
Molecular FormulaC33H38F3N3O2
Molecular Weight565.68 g/mol
Exact Mass565.29
IUPAC Name(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
SMILESC=C(/C=C(/C(=O)Nc1cccc(C(C)c2cccc(O)c2)c1)N(C)c1cccc(CN)c1)C(F)(F)F.CCC1CC1
InChIInChI=1S/C28H28F3N3O2.C5H10/c1-18(28(29,30)31)13-26(34(3)24-11-4-7-20(14-24)17-32)27(36)33-23-10-5-8-21(15-23)19(2)22-9-6-12-25(35)16-22;1-2-5-3-4-5/h4-16,19,35H,1,17,32H2,2-3H3,(H,33,36);5H,2-4H2,1H3/b26-13-;
InChIKeySZVSRQKQFHHXDS-BQHDHOAWSA-N
XLogP7.89
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 57.89
H-Bond Donors ≤ 53
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)-N-methylanilino]-N-[2-fluoro-5-[1-(2-methoxynaphthalen-1-yl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane
CID 144916840
(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916347
(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-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916206
3-(aminomethyl)-N-[(2Z)-1-[3-(3-cyclopropyl-1-phenylpropyl)-4-fluorophenyl]boranylidene-4-(trifluoromethyl)penta-2,4-dien-2-yl]-N-methylaniline
CID 144916526
(3Z)-3-[3-(aminomethyl)anilino]-5-(trifluoromethyl)hexa-3,5-dien-2-one;1-[2-cyclopropylethoxy(phenyl)methyl]-3-methylbenzene
CID 144916195
3-[3-(aminomethyl)-N-formylanilino]-N-(cyclopropylmethyl)-2-oxobutanamide
CID 175329654
(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
CID 144917149
N-[3-(aminomethyl)phenyl]-4-ethylpiperidine-1-carboxamide
CID 61421947
3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
CID 144917001
N-[3-(aminomethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 62970436

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane?
The IUPAC name of (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane (CID 144916655) is (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane.
What is the SMILES notation for (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane?
The canonical SMILES for (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane is C=C(/C=C(/C(=O)Nc1cccc(C(C)c2cccc(O)c2)c1)N(C)c1cccc(CN)c1)C(F)(F)F.CCC1CC1.
What is the InChIKey of (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane?
The InChIKey is SZVSRQKQFHHXDS-BQHDHOAWSA-N. The full InChI is InChI=1S/C28H28F3N3O2.C5H10/c1-18(28(29,30)31)13-26(34(3)24-11-4-7-20(14-24)17-32)27(36)33-23-10-5-8-21(15-23)19(2)22-9-6-12-25(35)16-22;1-2-5-3-4-5/h4-16,19,35H,1,17,32H2,2-3H3,(H,33,36);5H,2-4H2,1H3/b26-13-;.
What are the key properties of (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane?
(2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane has a molecular weight of 565.68 g/mol, XLogP of 7.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(aminomethyl)-N-methylanilino]-N-[3-[1-(3-hydroxyphenyl)ethyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide;ethylcyclopropane is sourced from PubChem (CID 144916655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).