2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid

C24H39N3O3 — CID 89049764

IUPAC2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid
SMILESC=C(NCCC)/C(=C\C=C(/C)N1CCCC(CC(=O)O)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C24H39N3O3/c1-4-14-25-19(3)22(24(30)26-21-10-6-5-7-11-21)13-12-18(2)27-15-8-9-20(17-27)16-23(28)29/h12-13,20-21,25H,3-11,14-17H2,1-2H3,(H,26,30)(H,28,29)/b18-12+,22-13+
InChIKeyMTEYHUJGSMJKSO-NAOBDLHNSA-N
MW417.59 g/mol
LogP3.97
Rot. Bonds10

About 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid

2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid (PubChem CID 89049764) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid
PubChem CID89049764
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid
SMILESC=C(NCCC)/C(=C\C=C(/C)N1CCCC(CC(=O)O)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C24H39N3O3/c1-4-14-25-19(3)22(24(30)26-21-10-6-5-7-11-21)13-12-18(2)27-15-8-9-20(17-27)16-23(28)29/h12-13,20-21,25H,3-11,14-17H2,1-2H3,(H,26,30)(H,28,29)/b18-12+,22-13+
InChIKeyMTEYHUJGSMJKSO-NAOBDLHNSA-N
XLogP3.97
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid (CID 89049764) is 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid is C=C(NCCC)/C(=C\C=C(/C)N1CCCC(CC(=O)O)C1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid?
The InChIKey is MTEYHUJGSMJKSO-NAOBDLHNSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-4-14-25-19(3)22(24(30)26-21-10-6-5-7-11-21)13-12-18(2)27-15-8-9-20(17-27)16-23(28)29/h12-13,20-21,25H,3-11,14-17H2,1-2H3,(H,26,30)(H,28,29)/b18-12+,22-13+.
What are the key properties of 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid?
2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid has a molecular weight of 417.59 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2E,4E)-5-(cyclohexylcarbamoyl)-6-(propylamino)hepta-2,4,6-trien-2-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 89049764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).