1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C12H22N2O3 — CID 62095043

IUPAC1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCN(CC)CCNC(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H22N2O3/c1-3-14(4-2)9-8-13-10(15)12(11(16)17)6-5-7-12/h3-9H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyZMKYVGIXWQXELV-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.70
Rot. Bonds7

About 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid

1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62095043) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62095043
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCN(CC)CCNC(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C12H22N2O3/c1-3-14(4-2)9-8-13-10(15)12(11(16)17)6-5-7-12/h3-9H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyZMKYVGIXWQXELV-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-[ethyl(methyl)amino]ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62635571
1-amino-N-[2-(diethylamino)ethyl]cyclopentane-1-carboxamide
CID 60867384
1-carbamothioyl-N-[2-(diethylamino)ethyl]cyclopropane-1-carboxamide
CID 80592590
1-(2-ethoxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096609
1-[2-(diethylamino)ethylamino]cyclobutane-1-carboxylic acid
CID 62389636
1-(aminomethyl)-N-[2-(diethylamino)ethyl]cyclopentane-1-carboxamide
CID 55037810
1-[2-(diethylamino)ethylamino]-2-methylcyclopentane-1-carboxylic acid
CID 65045444
1-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62096994
1-(2-piperidin-1-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 55034653
1-[[2-(diethylamino)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433944
1-(2-pyrazol-1-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096262
N-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 30550443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 62095043) is 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid is CCN(CC)CCNC(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZMKYVGIXWQXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-14(4-2)9-8-13-10(15)12(11(16)17)6-5-7-12/h3-9H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62095043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).