(3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide

C18H29FN4O — CID 176581434

IUPAC(3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide
SMILESC=C/C=C\C(=C(/C)F)C(C(=O)NC)N1CCN(CC2CNC2)CC1
InChIInChI=1S/C18H29FN4O/c1-4-5-6-16(14(2)19)17(18(24)20-3)23-9-7-22(8-10-23)13-15-11-21-12-15/h4-6,15,17,21H,1,7-13H2,2-3H3,(H,20,24)/b6-5-,16-14-
InChIKeyLJDQBRSEQAILGP-KEHNZSNVSA-N
MW336.45 g/mol
LogP0.92
Rot. Bonds7

About (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide

(3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide (PubChem CID 176581434) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide.

Molecular Properties

Compound Name(3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide
PubChem CID176581434
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name(3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide
SMILESC=C/C=C\C(=C(/C)F)C(C(=O)NC)N1CCN(CC2CNC2)CC1
InChIInChI=1S/C18H29FN4O/c1-4-5-6-16(14(2)19)17(18(24)20-3)23-9-7-22(8-10-23)13-15-11-21-12-15/h4-6,15,17,21H,1,7-13H2,2-3H3,(H,20,24)/b6-5-,16-14-
InChIKeyLJDQBRSEQAILGP-KEHNZSNVSA-N
XLogP0.92
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide?
The IUPAC name of (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide (CID 176581434) is (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide.
What is the SMILES notation for (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide?
The canonical SMILES for (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide is C=C/C=C\C(=C(/C)F)C(C(=O)NC)N1CCN(CC2CNC2)CC1.
What is the InChIKey of (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide?
The InChIKey is LJDQBRSEQAILGP-KEHNZSNVSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-4-5-6-16(14(2)19)17(18(24)20-3)23-9-7-22(8-10-23)13-15-11-21-12-15/h4-6,15,17,21H,1,7-13H2,2-3H3,(H,20,24)/b6-5-,16-14-.
What are the key properties of (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide?
(3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide has a molecular weight of 336.45 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z)-2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-(1-fluoroethylidene)-N-methylhepta-4,6-dienamide is sourced from PubChem (CID 176581434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).