4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine

C23H33FN2 — CID 167265060

IUPAC4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine
SMILESC=CC/N=C(\C)c1cc(C(=C)CCCN(C)CCC)c(F)cc1C(=C)C
InChIInChI=1S/C23H33FN2/c1-8-12-25-19(6)22-15-21(23(24)16-20(22)17(3)4)18(5)11-10-14-26(7)13-9-2/h8,15-16H,1,3,5,9-14H2,2,4,6-7H3/b25-19+
InChIKeyVLSVGCMRQNIWET-NCELDCMTSA-N
MW356.53 g/mol
LogP5.99
Rot. Bonds11

About 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine

4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine (PubChem CID 167265060) has the molecular formula C23H33FN2 and a molecular weight of 356.53 g/mol. Its IUPAC name is 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine.

Molecular Properties

Compound Name4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine
PubChem CID167265060
Molecular FormulaC23H33FN2
Molecular Weight356.53 g/mol
Exact Mass356.26
IUPAC Name4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine
SMILESC=CC/N=C(\C)c1cc(C(=C)CCCN(C)CCC)c(F)cc1C(=C)C
InChIInChI=1S/C23H33FN2/c1-8-12-25-19(6)22-15-21(23(24)16-20(22)17(3)4)18(5)11-10-14-26(7)13-9-2/h8,15-16H,1,3,5,9-14H2,2,4,6-7H3/b25-19+
InChIKeyVLSVGCMRQNIWET-NCELDCMTSA-N
XLogP5.99
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole
CID 86058086
4,6-Difluoro-1,7-dimethyl-3,4-dihydroisoquinoline
CID 66749554
5-(4-but-3-enyl-3,5-dimethylphenyl)-N-butyl-N-[(2-fluorophenyl)methyl]-4H-pyrazol-3-amine
CID 68323777
6-Fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 87622079
1-(2-ethyl-5-fluorophenyl)-N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]ethanimine
CID 89191325
(E)-4,4,4-trifluoro-3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]-N-propan-2-ylbut-2-en-1-imine
CID 90433982
(E)-1-[5-(2-fluoropropan-2-yl)-2-methylphenyl]-3,4,4-trimethyl-N-propylpent-2-en-1-imine
CID 90434014
4-[[3-fluoro-2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]methylidene]-7-methylidene-2-[1-(4-methylpiperazin-1-yl)ethenyl]-3H-azepine
CID 90847344
4-fluoro-3,5-dimethyl-1H-isoindole
CID 91508415
3-[3-Fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-5-methyl-1,4-dihydroisoquinoline
CID 123232739
10,10-Diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene
CID 123254470
2-ethyl-5-(4-fluoro-3-methylphenyl)-3-propyl-2H-pyrrole
CID 123281096

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine?
The IUPAC name of 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine (CID 167265060) is 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine.
What is the SMILES notation for 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine?
The canonical SMILES for 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine is C=CC/N=C(\C)c1cc(C(=C)CCCN(C)CCC)c(F)cc1C(=C)C.
What is the InChIKey of 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine?
The InChIKey is VLSVGCMRQNIWET-NCELDCMTSA-N. The full InChI is InChI=1S/C23H33FN2/c1-8-12-25-19(6)22-15-21(23(24)16-20(22)17(3)4)18(5)11-10-14-26(7)13-9-2/h8,15-16H,1,3,5,9-14H2,2,4,6-7H3/b25-19+.
What are the key properties of 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine?
4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine has a molecular weight of 356.53 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine is sourced from PubChem (CID 167265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).