3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine

C38H58F2N4O2 — CID 157025157

IUPAC3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine
SMILESC/C=C(C(=N\CC(C)C#N)\C(C)(F)F)/C(C)=C/C.C=C(C)/C(=C\C=C/C)Nc1ccc(C(C)=O)c(CC)c1.CCCOCCCN
InChIInChI=1S/C18H23NO.C14H20F2N2.C6H15NO/c1-6-8-9-18(13(3)4)19-16-10-11-17(14(5)20)15(7-2)12-16;1-6-11(4)12(7-2)13(14(5,15)16)18-9-10(3)8-17;1-2-5-8-6-3-4-7/h6,8-12,19H,3,7H2,1-2,4-5H3;6-7,10H,9H2,1-5H3;2-7H2,1H3/b8-6-,18-9+;11-6+,12-7-,18-13-;
InChIKeyUWHVSNLKZPNGGF-HFJNGZMRSA-N
MW640.90 g/mol
LogP9.82
Rot. Bonds16

About 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine

3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine (PubChem CID 157025157) has the molecular formula C38H58F2N4O2 and a molecular weight of 640.90 g/mol. Its IUPAC name is 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine.

Molecular Properties

Compound Name3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine
PubChem CID157025157
Molecular FormulaC38H58F2N4O2
Molecular Weight640.90 g/mol
Exact Mass640.45
IUPAC Name3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine
SMILESC/C=C(C(=N\CC(C)C#N)\C(C)(F)F)/C(C)=C/C.C=C(C)/C(=C\C=C/C)Nc1ccc(C(C)=O)c(CC)c1.CCCOCCCN
InChIInChI=1S/C18H23NO.C14H20F2N2.C6H15NO/c1-6-8-9-18(13(3)4)19-16-10-11-17(14(5)20)15(7-2)12-16;1-6-11(4)12(7-2)13(14(5,15)16)18-9-10(3)8-17;1-2-5-8-6-3-4-7/h6,8-12,19H,3,7H2,1-2,4-5H3;6-7,10H,9H2,1-5H3;2-7H2,1H3/b8-6-,18-9+;11-6+,12-7-,18-13-;
InChIKeyUWHVSNLKZPNGGF-HFJNGZMRSA-N
XLogP9.82
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine?
The IUPAC name of 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine (CID 157025157) is 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine.
What is the SMILES notation for 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine?
The canonical SMILES for 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine is C/C=C(C(=N\CC(C)C#N)\C(C)(F)F)/C(C)=C/C.C=C(C)/C(=C\C=C/C)Nc1ccc(C(C)=O)c(CC)c1.CCCOCCCN.
What is the InChIKey of 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine?
The InChIKey is UWHVSNLKZPNGGF-HFJNGZMRSA-N. The full InChI is InChI=1S/C18H23NO.C14H20F2N2.C6H15NO/c1-6-8-9-18(13(3)4)19-16-10-11-17(14(5)20)15(7-2)12-16;1-6-11(4)12(7-2)13(14(5,15)16)18-9-10(3)8-17;1-2-5-8-6-3-4-7/h6,8-12,19H,3,7H2,1-2,4-5H3;6-7,10H,9H2,1-5H3;2-7H2,1H3/b8-6-,18-9+;11-6+,12-7-,18-13-;.
What are the key properties of 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine?
3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine has a molecular weight of 640.90 g/mol, XLogP of 9.82, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E,4Z)-4-ethylidene-2,2-difluoro-5-methylhept-5-en-3-ylidene]amino]-2-methylpropanenitrile;1-[2-ethyl-4-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]phenyl]ethanone;3-propoxypropan-1-amine is sourced from PubChem (CID 157025157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).