(2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine

C19H30F2N5P — CID 137247853

IUPAC(2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine
SMILESC=C(NCC)C1=C(/C=N/C/C(N)=C/C(C)=C(\N)CCC(F)(F)P)CC=CN1
InChIInChI=1S/C19H30F2N5P/c1-4-25-14(3)18-15(6-5-9-26-18)11-24-12-16(22)10-13(2)17(23)7-8-19(20,21)27/h5,9-11,25-26H,3-4,6-8,12,22-23,27H2,1-2H3/b16-10-,17-13-,24-11+
InChIKeyXEAUKLQLEWFVAK-FCSQMNGVSA-N
MW397.45 g/mol
LogP3.26
Rot. Bonds10

About (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine

(2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine (PubChem CID 137247853) has the molecular formula C19H30F2N5P and a molecular weight of 397.45 g/mol. Its IUPAC name is (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine.

Molecular Properties

Compound Name(2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine
PubChem CID137247853
Molecular FormulaC19H30F2N5P
Molecular Weight397.45 g/mol
Exact Mass397.22
IUPAC Name(2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine
SMILESC=C(NCC)C1=C(/C=N/C/C(N)=C/C(C)=C(\N)CCC(F)(F)P)CC=CN1
InChIInChI=1S/C19H30F2N5P/c1-4-25-14(3)18-15(6-5-9-26-18)11-24-12-16(22)10-13(2)17(23)7-8-19(20,21)27/h5,9-11,25-26H,3-4,6-8,12,22-23,27H2,1-2H3/b16-10-,17-13-,24-11+
InChIKeyXEAUKLQLEWFVAK-FCSQMNGVSA-N
XLogP3.26
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine?
The IUPAC name of (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine (CID 137247853) is (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine.
What is the SMILES notation for (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine?
The canonical SMILES for (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine is C=C(NCC)C1=C(/C=N/C/C(N)=C/C(C)=C(\N)CCC(F)(F)P)CC=CN1.
What is the InChIKey of (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine?
The InChIKey is XEAUKLQLEWFVAK-FCSQMNGVSA-N. The full InChI is InChI=1S/C19H30F2N5P/c1-4-25-14(3)18-15(6-5-9-26-18)11-24-12-16(22)10-13(2)17(23)7-8-19(20,21)27/h5,9-11,25-26H,3-4,6-8,12,22-23,27H2,1-2H3/b16-10-,17-13-,24-11+.
What are the key properties of (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine?
(2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine has a molecular weight of 397.45 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-1-[[2-[1-(ethylamino)ethenyl]-1,4-dihydropyridin-3-yl]methylideneamino]-8,8-difluoro-4-methyl-8-phosphanylocta-2,4-diene-2,5-diamine is sourced from PubChem (CID 137247853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).