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

C17H29NO5 — CID 120673829

IUPAC4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCOCC2CCOCC2)CC1
InChIInChI=1S/C17H29NO5/c19-16(14-2-4-15(5-3-14)17(20)21)18-8-1-9-23-12-13-6-10-22-11-7-13/h13-15H,1-12H2,(H,18,19)(H,20,21)
InChIKeyAWEBLDNUJYRSCO-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.83
Rot. Bonds8

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

4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673829) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673829
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCOCC2CCOCC2)CC1
InChIInChI=1S/C17H29NO5/c19-16(14-2-4-15(5-3-14)17(20)21)18-8-1-9-23-12-13-6-10-22-11-7-13/h13-15H,1-12H2,(H,18,19)(H,20,21)
InChIKeyAWEBLDNUJYRSCO-UHFFFAOYSA-N
XLogP1.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
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)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122023417
4-[3-(oxolan-3-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674287
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide
CID 95635226
1-(cyclopropanecarbonyl)-N-[3-(cyclopropylmethoxy)propyl]piperidine-4-carboxamide
CID 46419524
3-amino-N-[3-(oxan-4-ylmethoxy)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119799999
4-(3-cyclopentyloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674146
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119332937
4-amino-N-[2-(cyclopropylmethoxy)ethyl]cyclohexane-1-carboxamide
CID 103795970
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119332945
2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644014
N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71989895

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673829) is 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCCOCC2CCOCC2)CC1.
What is the InChIKey of 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is AWEBLDNUJYRSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c19-16(14-2-4-15(5-3-14)17(20)21)18-8-1-9-23-12-13-6-10-22-11-7-13/h13-15H,1-12H2,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).