N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine

C19H29F2N3 — CID 130243383

IUPACN-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine
SMILESC=C(NC)/C(C)=C(\C)C1CCCN1N(C)C/C=C/C=C\C(F)=C\F
InChIInChI=1S/C19H29F2N3/c1-15(17(3)22-4)16(2)19-11-9-13-24(19)23(5)12-8-6-7-10-18(21)14-20/h6-8,10,14,19,22H,3,9,11-13H2,1-2,4-5H3/b8-6+,10-7-,16-15+,18-14-
InChIKeySPQBUHPDSVBDEE-XOSZBYMTSA-N
MW337.46 g/mol
LogP4.26
Rot. Bonds8

About N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine

N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine (PubChem CID 130243383) has the molecular formula C19H29F2N3 and a molecular weight of 337.46 g/mol. Its IUPAC name is N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine.

Molecular Properties

Compound NameN-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine
PubChem CID130243383
Molecular FormulaC19H29F2N3
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC NameN-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine
SMILESC=C(NC)/C(C)=C(\C)C1CCCN1N(C)C/C=C/C=C\C(F)=C\F
InChIInChI=1S/C19H29F2N3/c1-15(17(3)22-4)16(2)19-11-9-13-24(19)23(5)12-8-6-7-10-18(21)14-20/h6-8,10,14,19,22H,3,9,11-13H2,1-2,4-5H3/b8-6+,10-7-,16-15+,18-14-
InChIKeySPQBUHPDSVBDEE-XOSZBYMTSA-N
XLogP4.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine?
The IUPAC name of N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine (CID 130243383) is N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine.
What is the SMILES notation for N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine?
The canonical SMILES for N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine is C=C(NC)/C(C)=C(\C)C1CCCN1N(C)C/C=C/C=C\C(F)=C\F.
What is the InChIKey of N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine?
The InChIKey is SPQBUHPDSVBDEE-XOSZBYMTSA-N. The full InChI is InChI=1S/C19H29F2N3/c1-15(17(3)22-4)16(2)19-11-9-13-24(19)23(5)12-8-6-7-10-18(21)14-20/h6-8,10,14,19,22H,3,9,11-13H2,1-2,4-5H3/b8-6+,10-7-,16-15+,18-14-.
What are the key properties of N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine?
N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine has a molecular weight of 337.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine is sourced from PubChem (CID 130243383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).