2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid

C18H29N3O3 — CID 142905882

IUPAC2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid
SMILESCNCCCCC(NC)C(=O)NC(CC1=CCC=CC=C1)C(=O)O
InChIInChI=1S/C18H29N3O3/c1-19-12-8-7-11-15(20-2)17(22)21-16(18(23)24)13-14-9-5-3-4-6-10-14/h3-5,9-10,15-16,19-20H,6-8,11-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCFGOIEOULFVKLH-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.37
Rot. Bonds11

About 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid

2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid (PubChem CID 142905882) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid
PubChem CID142905882
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid
SMILESCNCCCCC(NC)C(=O)NC(CC1=CCC=CC=C1)C(=O)O
InChIInChI=1S/C18H29N3O3/c1-19-12-8-7-11-15(20-2)17(22)21-16(18(23)24)13-14-9-5-3-4-6-10-14/h3-5,9-10,15-16,19-20H,6-8,11-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCFGOIEOULFVKLH-UHFFFAOYSA-N
XLogP1.37
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid?
The IUPAC name of 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid (CID 142905882) is 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid.
What is the SMILES notation for 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid?
The canonical SMILES for 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid is CNCCCCC(NC)C(=O)NC(CC1=CCC=CC=C1)C(=O)O.
What is the InChIKey of 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid?
The InChIKey is CFGOIEOULFVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-19-12-8-7-11-15(20-2)17(22)21-16(18(23)24)13-14-9-5-3-4-6-10-14/h3-5,9-10,15-16,19-20H,6-8,11-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid?
2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid has a molecular weight of 335.45 g/mol, XLogP of 1.37, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid is sourced from PubChem (CID 142905882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).