(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine

C31H51FN4 — CID 143280483

IUPAC(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine
SMILESC=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)C(C)C=C)CC2CC)CC1
InChIInChI=1S/C31H51FN4/c1-8-24(5)19-31(32)27(10-3)22-34-14-12-30(13-15-34)36-17-16-35(23-29(36)11-4)21-25(6)18-28(20-33)26(7)9-2/h8-9,18-20,26,29-30H,1-2,10-17,21-23,33H2,3-7H3/b24-19-,25-18-,28-20+,31-27-
InChIKeySNTAEBOKOYGJDD-LEMKSXIASA-N
MW498.78 g/mol
LogP6.22
Rot. Bonds12

About (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine

(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine (PubChem CID 143280483) has the molecular formula C31H51FN4 and a molecular weight of 498.78 g/mol. Its IUPAC name is (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine
PubChem CID143280483
Molecular FormulaC31H51FN4
Molecular Weight498.78 g/mol
Exact Mass498.41
IUPAC Name(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine
SMILESC=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)C(C)C=C)CC2CC)CC1
InChIInChI=1S/C31H51FN4/c1-8-24(5)19-31(32)27(10-3)22-34-14-12-30(13-15-34)36-17-16-35(23-29(36)11-4)21-25(6)18-28(20-33)26(7)9-2/h8-9,18-20,26,29-30H,1-2,10-17,21-23,33H2,3-7H3/b24-19-,25-18-,28-20+,31-27-
InChIKeySNTAEBOKOYGJDD-LEMKSXIASA-N
XLogP6.22
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine?
The IUPAC name of (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine (CID 143280483) is (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine is C=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)C(C)C=C)CC2CC)CC1.
What is the InChIKey of (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine?
The InChIKey is SNTAEBOKOYGJDD-LEMKSXIASA-N. The full InChI is InChI=1S/C31H51FN4/c1-8-24(5)19-31(32)27(10-3)22-34-14-12-30(13-15-34)36-17-16-35(23-29(36)11-4)21-25(6)18-28(20-33)26(7)9-2/h8-9,18-20,26,29-30H,1-2,10-17,21-23,33H2,3-7H3/b24-19-,25-18-,28-20+,31-27-.
What are the key properties of (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine?
(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine has a molecular weight of 498.78 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine is sourced from PubChem (CID 143280483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).