4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid

C21H29NO4 — CID 120673678

IUPAC4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCOC2CCCc3ccccc32)CC1
InChIInChI=1S/C21H29NO4/c23-20(16-9-11-17(12-10-16)21(24)25)22-13-4-14-26-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,5,7,16-17,19H,3-4,6,8-14H2,(H,22,23)(H,24,25)
InChIKeyIQRXCFYXCMNHHP-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.48
Rot. Bonds7

About 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid

4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673678) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673678
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCOC2CCCc3ccccc32)CC1
InChIInChI=1S/C21H29NO4/c23-20(16-9-11-17(12-10-16)21(24)25)22-13-4-14-26-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,5,7,16-17,19H,3-4,6,8-14H2,(H,22,23)(H,24,25)
InChIKeyIQRXCFYXCMNHHP-UHFFFAOYSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185393
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
CID 122002145
2-amino-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide;hydrochloride
CID 119325756
2-(2-methoxyethoxy)-N-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]acetamide
CID 95378094
2-methyl-3-(methylamino)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]propanamide
CID 119787357
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 95906107
4-(hydroxymethyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperidine-1-carboxamide
CID 111173783
2-(oxan-4-yl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide
CID 119032738
1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 97086994
2-[(2R)-oxolan-2-yl]-N-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]acetamide
CID 95378100
5-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119129883
4-(3-cyclopentyloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674146

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673678) is 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCCOC2CCCc3ccccc32)CC1.
What is the InChIKey of 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IQRXCFYXCMNHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c23-20(16-9-11-17(12-10-16)21(24)25)22-13-4-14-26-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,5,7,16-17,19H,3-4,6,8-14H2,(H,22,23)(H,24,25).
What are the key properties of 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).