2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid

C12H22N2O3 — CID 61403958

IUPAC2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCNCCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-13-7-4-8-14-11(15)9-5-2-3-6-10(9)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMRHNELRPZHBNMF-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.60
Rot. Bonds6

About 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid

2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 61403958) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID61403958
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCNCCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-13-7-4-8-14-11(15)9-5-2-3-6-10(9)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMRHNELRPZHBNMF-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93367078
cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 42302869
3-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55236170
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60934525
cis-(1S,2R)-2-(6-hydroxyhexylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114093307
2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 103829449
2-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43579840
2-[2-(methylsulfamoyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106334704
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
CID 71264419
2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 154136601

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid (CID 61403958) is 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid is CNCCCNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MRHNELRPZHBNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-13-7-4-8-14-11(15)9-5-2-3-6-10(9)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61403958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).