N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine

C20H34F2N4 — CID 143722045

IUPACN-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine
SMILESC=C(NCN(F)F)/C(C)=N/C(CN(CCC)CCC)=C(C)/C=C\C=C/C
InChIInChI=1S/C20H34F2N4/c1-7-10-11-12-17(4)20(15-25(13-8-2)14-9-3)24-19(6)18(5)23-16-26(21)22/h7,10-12,23H,5,8-9,13-16H2,1-4,6H3/b10-7-,12-11-,20-17+,24-19+
InChIKeyJFXQGNRGDQUPFF-WWXGEFLDSA-N
MW368.52 g/mol
LogP5.11
Rot. Bonds13

About N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine

N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine (PubChem CID 143722045) has the molecular formula C20H34F2N4 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine.

Molecular Properties

Compound NameN-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine
PubChem CID143722045
Molecular FormulaC20H34F2N4
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC NameN-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine
SMILESC=C(NCN(F)F)/C(C)=N/C(CN(CCC)CCC)=C(C)/C=C\C=C/C
InChIInChI=1S/C20H34F2N4/c1-7-10-11-12-17(4)20(15-25(13-8-2)14-9-3)24-19(6)18(5)23-16-26(21)22/h7,10-12,23H,5,8-9,13-16H2,1-4,6H3/b10-7-,12-11-,20-17+,24-19+
InChIKeyJFXQGNRGDQUPFF-WWXGEFLDSA-N
XLogP5.11
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z,14Z)-7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene;ethane
CID 142140542
N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine
CID 142562233
acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344310
(6E)-3-ethenyl-7-methyl-8-methylidene-N-[1-(1-methyl-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-2-amine;prop-1-en-2-amine
CID 143345421
(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine
CID 143346983
N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol
CID 143722044
7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene
CID 142140543
2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344311

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine?
The IUPAC name of N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine (CID 143722045) is N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine.
What is the SMILES notation for N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine?
The canonical SMILES for N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine is C=C(NCN(F)F)/C(C)=N/C(CN(CCC)CCC)=C(C)/C=C\C=C/C.
What is the InChIKey of N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine?
The InChIKey is JFXQGNRGDQUPFF-WWXGEFLDSA-N. The full InChI is InChI=1S/C20H34F2N4/c1-7-10-11-12-17(4)20(15-25(13-8-2)14-9-3)24-19(6)18(5)23-16-26(21)22/h7,10-12,23H,5,8-9,13-16H2,1-4,6H3/b10-7-,12-11-,20-17+,24-19+.
What are the key properties of N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine?
N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine has a molecular weight of 368.52 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine is sourced from PubChem (CID 143722045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).