4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid

C21H28N2O5 — CID 122023334

IUPAC4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C21H28N2O5/c24-19(25)14-3-6-16(7-4-14)22-20(26)23-21(9-1-2-10-21)15-5-8-17-18(13-15)28-12-11-27-17/h5,8,13-14,16H,1-4,6-7,9-12H2,(H,24,25)(H2,22,23,26)
InChIKeyDEGLDBOOSOFQSH-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.17
Rot. Bonds4

About 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122023334) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122023334
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C21H28N2O5/c24-19(25)14-3-6-16(7-4-14)22-20(26)23-21(9-1-2-10-21)15-5-8-17-18(13-15)28-12-11-27-17/h5,8,13-14,16H,1-4,6-7,9-12H2,(H,24,25)(H2,22,23,26)
InChIKeyDEGLDBOOSOFQSH-UHFFFAOYSA-N
XLogP3.17
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030094
4-[[1-(3,4-dichlorophenyl)cyclopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024059
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
4-[[1-(3-fluorophenyl)cyclopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023436
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 113216057
(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]oxolane-2-carboxamide
CID 120785032
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075076
1-cyclopropyl-3-[1-(3-fluorophenyl)cyclopentyl]urea
CID 110469915
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]propanamide
CID 113091236
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091248
N-[1-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 34797779
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-fluorophenyl)urea
CID 113216021

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122023334) is 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DEGLDBOOSOFQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-19(25)14-3-6-16(7-4-14)22-20(26)23-21(9-1-2-10-21)15-5-8-17-18(13-15)28-12-11-27-17/h5,8,13-14,16H,1-4,6-7,9-12H2,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).