3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid

C19H29NO3 — CID 122029387

IUPAC3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid
SMILESCCOC1CC(N(C)Cc2cccc(C(=O)O)c2)C1(CC)CC
InChIInChI=1S/C19H29NO3/c1-5-19(6-2)16(12-17(19)23-7-3)20(4)13-14-9-8-10-15(11-14)18(21)22/h8-11,16-17H,5-7,12-13H2,1-4H3,(H,21,22)
InChIKeyNCYRTFYIHCCBAE-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.80
Rot. Bonds8

About 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid

3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid (PubChem CID 122029387) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid
PubChem CID122029387
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid
SMILESCCOC1CC(N(C)Cc2cccc(C(=O)O)c2)C1(CC)CC
InChIInChI=1S/C19H29NO3/c1-5-19(6-2)16(12-17(19)23-7-3)20(4)13-14-9-8-10-15(11-14)18(21)22/h8-11,16-17H,5-7,12-13H2,1-4H3,(H,21,22)
InChIKeyNCYRTFYIHCCBAE-UHFFFAOYSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid (CID 122029387) is 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid is CCOC1CC(N(C)Cc2cccc(C(=O)O)c2)C1(CC)CC.
What is the InChIKey of 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid?
The InChIKey is NCYRTFYIHCCBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-19(6-2)16(12-17(19)23-7-3)20(4)13-14-9-8-10-15(11-14)18(21)22/h8-11,16-17H,5-7,12-13H2,1-4H3,(H,21,22).
What are the key properties of 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid?
3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid has a molecular weight of 319.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethoxy-2,2-diethylcyclobutyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122029387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).