4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C16H19ClN2O5 — CID 122075076

IUPAC4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19ClN2O5/c17-11-7-13-14(24-6-5-23-13)8-12(11)19-16(22)18-10-3-1-9(2-4-10)15(20)21/h7-10H,1-6H2,(H,20,21)(H2,18,19,22)
InChIKeyWEYLIYHNIXNTLY-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.88
Rot. Bonds3

About 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122075076) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122075076
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19ClN2O5/c17-11-7-13-14(24-6-5-23-13)8-12(11)19-16(22)18-10-3-1-9(2-4-10)15(20)21/h7-10H,1-6H2,(H,20,21)(H2,18,19,22)
InChIKeyWEYLIYHNIXNTLY-UHFFFAOYSA-N
XLogP2.88
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
CID 47198970
4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092526
cis-(1R,3S)-3-[(2,4-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324030
4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076486
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66030426
4-[(5-chloro-4-methyl-3-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094449
4-[(5-chloro-2-morpholin-4-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074142
1-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-N-cyclopropylpiperidine-1,4-dicarboxamide
CID 75404574
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023334
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496933
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101967

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122075076) is 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cc2c(cc1Cl)OCCO2)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WEYLIYHNIXNTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c17-11-7-13-14(24-6-5-23-13)8-12(11)19-16(22)18-10-3-1-9(2-4-10)15(20)21/h7-10H,1-6H2,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122075076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).