1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea

C20H31N3O2 — CID 170580136

IUPAC1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea
SMILESC=C/C=C\C(=C/C)C(NC(=O)NC1CCN(C(C)=O)CC1)C1CCC1
InChIInChI=1S/C20H31N3O2/c1-4-6-8-16(5-2)19(17-9-7-10-17)22-20(25)21-18-11-13-23(14-12-18)15(3)24/h4-6,8,17-19H,1,7,9-14H2,2-3H3,(H2,21,22,25)/b8-6-,16-5+
InChIKeyHXEFNHXIBXQNLR-LKJHDKRSSA-N
MW345.49 g/mol
LogP3.15
Rot. Bonds6

About 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea

1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea (PubChem CID 170580136) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea
PubChem CID170580136
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea
SMILESC=C/C=C\C(=C/C)C(NC(=O)NC1CCN(C(C)=O)CC1)C1CCC1
InChIInChI=1S/C20H31N3O2/c1-4-6-8-16(5-2)19(17-9-7-10-17)22-20(25)21-18-11-13-23(14-12-18)15(3)24/h4-6,8,17-19H,1,7,9-14H2,2-3H3,(H2,21,22,25)/b8-6-,16-5+
InChIKeyHXEFNHXIBXQNLR-LKJHDKRSSA-N
XLogP3.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea (CID 170580136) is 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea is C=C/C=C\C(=C/C)C(NC(=O)NC1CCN(C(C)=O)CC1)C1CCC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea?
The InChIKey is HXEFNHXIBXQNLR-LKJHDKRSSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-6-8-16(5-2)19(17-9-7-10-17)22-20(25)21-18-11-13-23(14-12-18)15(3)24/h4-6,8,17-19H,1,7,9-14H2,2-3H3,(H2,21,22,25)/b8-6-,16-5+.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea?
1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea has a molecular weight of 345.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[(2E,3Z)-1-cyclobutyl-2-ethylidenehexa-3,5-dienyl]urea is sourced from PubChem (CID 170580136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).