1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C18H23NO5 — CID 120544014

IUPAC1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1ccc2c(c1)OCCO2)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C18H23NO5/c20-16(19-12-18(17(21)22)6-2-1-3-7-18)11-13-4-5-14-15(10-13)24-9-8-23-14/h4-5,10H,1-3,6-9,11-12H2,(H,19,20)(H,21,22)
InChIKeyVNKAMKYIVSTXIF-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.15
Rot. Bonds5

About 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544014) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544014
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1ccc2c(c1)OCCO2)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C18H23NO5/c20-16(19-12-18(17(21)22)6-2-1-3-7-18)11-13-4-5-14-15(10-13)24-9-8-23-14/h4-5,10H,1-3,6-9,11-12H2,(H,19,20)(H,21,22)
InChIKeyVNKAMKYIVSTXIF-UHFFFAOYSA-N
XLogP2.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide
CID 46405004
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexane-1-carboxylic acid
CID 95479031
4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542026
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)cyclopentane-1-carboxylic acid
CID 95479036
1-[[[2-(3-bromo-4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543696
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
1-[[[2-(3,4-difluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445278
1-[[[2-(3-aminophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433600
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 115271331
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxypropyl)acetamide
CID 92670427
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide
CID 18109939
1-[[(2-thiophen-3-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309066

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544014) is 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(Cc1ccc2c(c1)OCCO2)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VNKAMKYIVSTXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c20-16(19-12-18(17(21)22)6-2-1-3-7-18)11-13-4-5-14-15(10-13)24-9-8-23-14/h4-5,10H,1-3,6-9,11-12H2,(H,19,20)(H,21,22).
What are the key properties of 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).