2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine

C27H33F3N2 — CID 123297049

IUPAC2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine
SMILESC=C(C=CC)C(=C)/C(=C/C(=C)C(=C)/N=C(\C)c1cccc(CNCC(C)C)c1)C(F)(F)F
InChIInChI=1S/C27H33F3N2/c1-9-11-19(4)21(6)26(27(28,29)30)14-20(5)22(7)32-23(8)25-13-10-12-24(15-25)17-31-16-18(2)3/h9-15,18,31H,4-7,16-17H2,1-3,8H3/b11-9?,26-14+,32-23+
InChIKeyWQGCPJHIBXRRAL-OHUBBFNJSA-N
MW442.57 g/mol
LogP7.49
Rot. Bonds11

About 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine

2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine (PubChem CID 123297049) has the molecular formula C27H33F3N2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine
PubChem CID123297049
Molecular FormulaC27H33F3N2
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine
SMILESC=C(C=CC)C(=C)/C(=C/C(=C)C(=C)/N=C(\C)c1cccc(CNCC(C)C)c1)C(F)(F)F
InChIInChI=1S/C27H33F3N2/c1-9-11-19(4)21(6)26(27(28,29)30)14-20(5)22(7)32-23(8)25-13-10-12-24(15-25)17-31-16-18(2)3/h9-15,18,31H,4-7,16-17H2,1-3,8H3/b11-9?,26-14+,32-23+
InChIKeyWQGCPJHIBXRRAL-OHUBBFNJSA-N
XLogP7.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 358332
4-(2,6-Dimethyl-4-fluorobenzylamino)-2,2-dimethylbenzimidazole
CID 86758570
(E)-N,2-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]but-3-enylideneamino]prop-2-en-1-amine
CID 88986873
1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine
CID 88998043
2-N-methyl-1-phenyl-1-N-[1-(3H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]prop-2-ene-1,2-diamine
CID 89284743
[4-[3-Methylidene-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]cyclohexyl]methanamine
CID 89377880
(1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine
CID 89385598
6-(3-Ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium
CID 91140863
N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine
CID 91545889
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;hydrochloride
CID 121437258
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine
CID 123189535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine (CID 123297049) is 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine is C=C(C=CC)C(=C)/C(=C/C(=C)C(=C)/N=C(\C)c1cccc(CNCC(C)C)c1)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine?
The InChIKey is WQGCPJHIBXRRAL-OHUBBFNJSA-N. The full InChI is InChI=1S/C27H33F3N2/c1-9-11-19(4)21(6)26(27(28,29)30)14-20(5)22(7)32-23(8)25-13-10-12-24(15-25)17-31-16-18(2)3/h9-15,18,31H,4-7,16-17H2,1-3,8H3/b11-9?,26-14+,32-23+.
What are the key properties of 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine?
2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine has a molecular weight of 442.57 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[C-methyl-N-[(4E)-3,6,7-trimethylidene-5-(trifluoromethyl)deca-1,4,8-trien-2-yl]carbonimidoyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 123297049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).