4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid

C21H23NO5 — CID 122029527

IUPAC4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cccc(COc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C21H23NO5/c23-21(24)15-4-6-16(7-5-15)22-17-3-1-2-14(10-17)12-25-18-8-9-19-20(11-18)27-13-26-19/h1-3,8-11,15-16,22H,4-7,12-13H2,(H,23,24)
InChIKeyTUXSZHBERUGNKG-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.05
Rot. Bonds6

About 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid

4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029527) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029527
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cccc(COc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C21H23NO5/c23-21(24)15-4-6-16(7-5-15)22-17-3-1-2-14(10-17)12-25-18-8-9-19-20(11-18)27-13-26-19/h1-3,8-11,15-16,22H,4-7,12-13H2,(H,23,24)
InChIKeyTUXSZHBERUGNKG-UHFFFAOYSA-N
XLogP4.05
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119729227
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119729232
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
CID 52641021
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]pentanamide
CID 119292475
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
CID 52641109
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxypropanamide
CID 120986488
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]morpholine-2-carboxamide
CID 119729240
4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029899
4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122025005
N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55804995
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 119292469

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid (CID 122029527) is 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cccc(COc3ccc4c(c3)OCO4)c2)CC1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is TUXSZHBERUGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c23-21(24)15-4-6-16(7-5-15)22-17-3-1-2-14(10-17)12-25-18-8-9-19-20(11-18)27-13-26-19/h1-3,8-11,15-16,22H,4-7,12-13H2,(H,23,24).
What are the key properties of 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid?
4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).