(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H24N2O3 — CID 39202618

IUPAC(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H24N2O3/c1-3-16(4-2)10-9-15-13(17)11-7-5-6-8-12(11)14(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,15,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyHHYHHBWFGWQLAZ-NEPJUHHUSA-N
MW268.36 g/mol
LogP1.11
Rot. Bonds7

About (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 39202618) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID39202618
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H24N2O3/c1-3-16(4-2)10-9-15-13(17)11-7-5-6-8-12(11)14(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,15,17)(H,18,19)/t11-,12+/m1/s1
InChIKeyHHYHHBWFGWQLAZ-NEPJUHHUSA-N
XLogP1.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43396446
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93356353
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 113494468
4-[2-(diethylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784312
(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962335
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
(1R,6R)-6-[(3-amino-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93241610

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 39202618) is (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCN(CC)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HHYHHBWFGWQLAZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-3-16(4-2)10-9-15-13(17)11-7-5-6-8-12(11)14(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,15,17)(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 39202618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).