2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

C12H22N4O4 — CID 83112749

IUPAC2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)NCCNC(=O)NCC1CCCCC1C(=O)O
InChIInChI=1S/C12H22N4O4/c13-11(19)14-5-6-15-12(20)16-7-8-3-1-2-4-9(8)10(17)18/h8-9H,1-7H2,(H,17,18)(H3,13,14,19)(H2,15,16,20)
InChIKeyOETNASVOQXBMNO-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.16
Rot. Bonds6

About 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 83112749) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID83112749
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)NCCNC(=O)NCC1CCCCC1C(=O)O
InChIInChI=1S/C12H22N4O4/c13-11(19)14-5-6-15-12(20)16-7-8-3-1-2-4-9(8)10(17)18/h8-9H,1-7H2,(H,17,18)(H3,13,14,19)(H2,15,16,20)
InChIKeyOETNASVOQXBMNO-UHFFFAOYSA-N
XLogP-0.16
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 83114129
2-[[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 106239832
2-[(3-cyclopentylpropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106005026
2-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106215949
2-[[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 106239325
2-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 104763909
trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108781407
2-[[(2-amino-4-oxobutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 167138546
2-[[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 66477997
trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108755885
2-[[(1-ethylcyclopropyl)methylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 114101428
2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106294840

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 83112749) is 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is NC(=O)NCCNC(=O)NCC1CCCCC1C(=O)O.
What is the InChIKey of 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OETNASVOQXBMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c13-11(19)14-5-6-15-12(20)16-7-8-3-1-2-4-9(8)10(17)18/h8-9H,1-7H2,(H,17,18)(H3,13,14,19)(H2,15,16,20).
What are the key properties of 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of -0.16, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83112749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).