(Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine

C20H36FN3 — CID 170106627

IUPAC(Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine
SMILESC=C(F)/C=C(\C)NC(C/C=C\NCCCN1CCCCC1)C(C)C
InChIInChI=1S/C20H36FN3/c1-17(2)20(23-19(4)16-18(3)21)10-8-11-22-12-9-15-24-13-6-5-7-14-24/h8,11,16-17,20,22-23H,3,5-7,9-10,12-15H2,1-2,4H3/b11-8-,19-16+
InChIKeyOACZMSBOYYKGSG-SZXXTAFNSA-N
MW337.53 g/mol
LogP4.36
Rot. Bonds11

About (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine

(Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine (PubChem CID 170106627) has the molecular formula C20H36FN3 and a molecular weight of 337.53 g/mol. Its IUPAC name is (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine.

Molecular Properties

Compound Name(Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine
PubChem CID170106627
Molecular FormulaC20H36FN3
Molecular Weight337.53 g/mol
Exact Mass337.29
IUPAC Name(Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine
SMILESC=C(F)/C=C(\C)NC(C/C=C\NCCCN1CCCCC1)C(C)C
InChIInChI=1S/C20H36FN3/c1-17(2)20(23-19(4)16-18(3)21)10-8-11-22-12-9-15-24-13-6-5-7-14-24/h8,11,16-17,20,22-23H,3,5-7,9-10,12-15H2,1-2,4H3/b11-8-,19-16+
InChIKeyOACZMSBOYYKGSG-SZXXTAFNSA-N
XLogP4.36
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine?
The IUPAC name of (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine (CID 170106627) is (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine.
What is the SMILES notation for (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine?
The canonical SMILES for (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine is C=C(F)/C=C(\C)NC(C/C=C\NCCCN1CCCCC1)C(C)C.
What is the InChIKey of (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine?
The InChIKey is OACZMSBOYYKGSG-SZXXTAFNSA-N. The full InChI is InChI=1S/C20H36FN3/c1-17(2)20(23-19(4)16-18(3)21)10-8-11-22-12-9-15-24-13-6-5-7-14-24/h8,11,16-17,20,22-23H,3,5-7,9-10,12-15H2,1-2,4H3/b11-8-,19-16+.
What are the key properties of (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine?
(Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine has a molecular weight of 337.53 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-N-[(2E)-4-fluoropenta-2,4-dien-2-yl]-5-methyl-1-N-(3-piperidin-1-ylpropyl)hex-1-ene-1,4-diamine is sourced from PubChem (CID 170106627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).