2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid

C12H22N2O4 — CID 64817862

IUPAC2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCOCCCNC(=O)NC1CCCCC1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-18-8-4-7-13-12(17)14-10-6-3-2-5-9(10)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyINXGVZRVRFMDNZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.97
Rot. Bonds6

About 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid

2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 64817862) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID64817862
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCOCCCNC(=O)NC1CCCCC1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-18-8-4-7-13-12(17)14-10-6-3-2-5-9(10)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyINXGVZRVRFMDNZ-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.97
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

1-(2-methoxyethyl)-3-(2-methylcyclohexyl)urea
CID 47133656
2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 114469505
2-(7-methyloctylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 107817216
2-(3-methoxypropylamino)cyclobutane-1-carboxylic acid
CID 103237165
2-[(4-methylcyclohexyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64816374
1-cyclobutyl-3-(4-methoxybutyl)urea
CID 84519072
2-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 64813718
1-(3-methoxypropyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)urea
CID 91447915
2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 64817864
2-(3,3,3-trifluoropropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64815987
2-(cyclohexylcarbamoylamino)-N-(3-methoxypropyl)acetamide
CID 47318586
2-(1-methoxypentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 64815427

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 64817862) is 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid is COCCCNC(=O)NC1CCCCC1C(=O)O.
What is the InChIKey of 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is INXGVZRVRFMDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-18-8-4-7-13-12(17)14-10-6-3-2-5-9(10)11(15)16/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid?
2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64817862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).