4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid

C17H30N2O5 — CID 122023417

IUPAC4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCOCC1CCOCC1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H30N2O5/c20-16(21)14-2-4-15(5-3-14)19-17(22)18-8-1-9-24-12-13-6-10-23-11-7-13/h13-15H,1-12H2,(H,20,21)(H2,18,19,22)
InChIKeyVLGWJWCMBKXTLK-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.76
Rot. Bonds8

About 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122023417) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122023417
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCOCC1CCOCC1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H30N2O5/c20-16(21)14-2-4-15(5-3-14)19-17(22)18-8-1-9-24-12-13-6-10-23-11-7-13/h13-15H,1-12H2,(H,20,21)(H2,18,19,22)
InChIKeyVLGWJWCMBKXTLK-UHFFFAOYSA-N
XLogP1.76
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673829
1-[2-(cyclopropylmethoxy)ethyl]-3-[4-(hydroxymethyl)cyclohexyl]urea
CID 75425944
4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122024453
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000907
4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113450614
1-[3-(2-aminoethoxy)propyl]-3-cyclopropylurea
CID 106308098
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119332937
4-[2-(oxan-4-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 115149138
1-[(1S,2S)-2-cyclohexylcyclopropyl]-3-[3-[[(3R)-oxolan-3-yl]methoxy]propyl]urea
CID 97080306
1-(oxolan-3-yl)-3-(3-propoxypropyl)urea
CID 116657253
3-(2-butoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032046

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122023417) is 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCCOCC1CCOCC1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VLGWJWCMBKXTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c20-16(21)14-2-4-15(5-3-14)19-17(22)18-8-1-9-24-12-13-6-10-23-11-7-13/h13-15H,1-12H2,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).