3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

C19H25NO4 — CID 69401784

IUPAC3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(CNC(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H25NO4/c21-19(22)16-8-4-5-14(11-16)12-20-18(15-6-2-1-3-7-15)17-13-23-9-10-24-17/h1-2,6,9-10,13-14,16,18,20H,3-5,7-8,11-12H2,(H,21,22)
InChIKeySTMLBEROWQPNDD-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.47
Rot. Bonds6

About 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 69401784) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID69401784
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(CNC(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H25NO4/c21-19(22)16-8-4-5-14(11-16)12-20-18(15-6-2-1-3-7-15)17-13-23-9-10-24-17/h1-2,6,9-10,13-14,16,18,20H,3-5,7-8,11-12H2,(H,21,22)
InChIKeySTMLBEROWQPNDD-UHFFFAOYSA-N
XLogP3.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 69401784) is 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(CNC(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is STMLBEROWQPNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c21-19(22)16-8-4-5-14(11-16)12-20-18(15-6-2-1-3-7-15)17-13-23-9-10-24-17/h1-2,6,9-10,13-14,16,18,20H,3-5,7-8,11-12H2,(H,21,22).
What are the key properties of 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69401784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).