N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine

C27H36F2N6O2 — CID 135160959

IUPACN'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine
SMILESC=N/C(=C/C=C(\C)N(CCNC)c1c(F)c(OC)cc(OC)c1F)C(/N=C(\C)c1cnn(C)c1)=C(C)C
InChIInChI=1S/C27H36F2N6O2/c1-17(2)26(33-19(4)20-15-32-34(7)16-20)21(31-6)11-10-18(3)35(13-12-30-5)27-24(28)22(36-8)14-23(37-9)25(27)29/h10-11,14-16,30H,6,12-13H2,1-5,7-9H3/b18-10+,21-11+,33-19+
InChIKeyWWDVCNKXRRHHBO-ZVPXWQKFSA-N
MW514.62 g/mol
LogP5.03
Rot. Bonds12

About N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine

N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine (PubChem CID 135160959) has the molecular formula C27H36F2N6O2 and a molecular weight of 514.62 g/mol. Its IUPAC name is N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine
PubChem CID135160959
Molecular FormulaC27H36F2N6O2
Molecular Weight514.62 g/mol
Exact Mass514.29
IUPAC NameN'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine
SMILESC=N/C(=C/C=C(\C)N(CCNC)c1c(F)c(OC)cc(OC)c1F)C(/N=C(\C)c1cnn(C)c1)=C(C)C
InChIInChI=1S/C27H36F2N6O2/c1-17(2)26(33-19(4)20-15-32-34(7)16-20)21(31-6)11-10-18(3)35(13-12-30-5)27-24(28)22(36-8)14-23(37-9)25(27)29/h10-11,14-16,30H,6,12-13H2,1-5,7-9H3/b18-10+,21-11+,33-19+
InChIKeyWWDVCNKXRRHHBO-ZVPXWQKFSA-N
XLogP5.03
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine (CID 135160959) is N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine is C=N/C(=C/C=C(\C)N(CCNC)c1c(F)c(OC)cc(OC)c1F)C(/N=C(\C)c1cnn(C)c1)=C(C)C.
What is the InChIKey of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine?
The InChIKey is WWDVCNKXRRHHBO-ZVPXWQKFSA-N. The full InChI is InChI=1S/C27H36F2N6O2/c1-17(2)26(33-19(4)20-15-32-34(7)16-20)21(31-6)11-10-18(3)35(13-12-30-5)27-24(28)22(36-8)14-23(37-9)25(27)29/h10-11,14-16,30H,6,12-13H2,1-5,7-9H3/b18-10+,21-11+,33-19+.
What are the key properties of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine?
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine has a molecular weight of 514.62 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[(2E,4E)-7-methyl-5-(methylideneamino)-6-[1-(1-methylpyrazol-4-yl)ethylideneamino]octa-2,4,6-trien-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 135160959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).