N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine

C20H29F2N3 — CID 89270667

IUPACN-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine
SMILESC=C(F)/C=C\C=C(\F)CCNC1CC(C)C(CC2CNC(=C)C2)=CN1
InChIInChI=1S/C20H29F2N3/c1-14-9-20(23-8-7-19(22)6-4-5-15(2)21)25-13-18(14)11-17-10-16(3)24-12-17/h4-6,13-14,17,20,23-25H,2-3,7-12H2,1H3/b5-4-,19-6+
InChIKeyJXMLMFQUFJQZSG-KYCOTQASSA-N
MW349.47 g/mol
LogP4.21
Rot. Bonds8

About N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine

N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine (PubChem CID 89270667) has the molecular formula C20H29F2N3 and a molecular weight of 349.47 g/mol. Its IUPAC name is N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine.

Molecular Properties

Compound NameN-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine
PubChem CID89270667
Molecular FormulaC20H29F2N3
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC NameN-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine
SMILESC=C(F)/C=C\C=C(\F)CCNC1CC(C)C(CC2CNC(=C)C2)=CN1
InChIInChI=1S/C20H29F2N3/c1-14-9-20(23-8-7-19(22)6-4-5-15(2)21)25-13-18(14)11-17-10-16(3)24-12-17/h4-6,13-14,17,20,23-25H,2-3,7-12H2,1H3/b5-4-,19-6+
InChIKeyJXMLMFQUFJQZSG-KYCOTQASSA-N
XLogP4.21
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.21
H-Bond Donors ≤ 53
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-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine?
The IUPAC name of N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine (CID 89270667) is N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine.
What is the SMILES notation for N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine?
The canonical SMILES for N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine is C=C(F)/C=C\C=C(\F)CCNC1CC(C)C(CC2CNC(=C)C2)=CN1.
What is the InChIKey of N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine?
The InChIKey is JXMLMFQUFJQZSG-KYCOTQASSA-N. The full InChI is InChI=1S/C20H29F2N3/c1-14-9-20(23-8-7-19(22)6-4-5-15(2)21)25-13-18(14)11-17-10-16(3)24-12-17/h4-6,13-14,17,20,23-25H,2-3,7-12H2,1H3/b5-4-,19-6+.
What are the key properties of N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine?
N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine has a molecular weight of 349.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-3,7-difluoroocta-3,5,7-trienyl]-4-methyl-5-[(5-methylidenepyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydropyridin-2-amine is sourced from PubChem (CID 89270667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).