3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

C14H23N3O3 — CID 63042305

IUPAC3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCN(CC(C)C#N)C(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H23N3O3/c1-3-17(9-10(2)8-15)14(20)16-12-6-4-5-11(7-12)13(18)19/h10-12H,3-7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeySKLYGEAFARQWMJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.82
Rot. Bonds5

About 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 63042305) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID63042305
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCN(CC(C)C#N)C(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H23N3O3/c1-3-17(9-10(2)8-15)14(20)16-12-6-4-5-11(7-12)13(18)19/h10-12H,3-7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeySKLYGEAFARQWMJ-UHFFFAOYSA-N
XLogP1.82
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[ethyl(2-ethylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63043366
cis-(1R,3S)-3-[[2-cyanopropyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319528
3-[[methyl(2-methylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63044097
N-(2-cyanopropyl)-N-ethylcyclopentanecarboxamide
CID 51092606
3-[[1-(diethylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 63044247
3-[bis(2-methylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66032816
3-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63041946
3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66031638
3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66032028
3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 114873705
3-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63043742
(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999882

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 63042305) is 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is CCN(CC(C)C#N)C(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SKLYGEAFARQWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-17(9-10(2)8-15)14(20)16-12-6-4-5-11(7-12)13(18)19/h10-12H,3-7,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).