3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid

C9H17N3O2 — CID 68916516

IUPAC3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)N(C)C1CCCC(C(=O)O)C1
InChIInChI=1S/C9H17N3O2/c1-12(9(10)11)7-4-2-3-6(5-7)8(13)14/h6-7H,2-5H2,1H3,(H3,10,11)(H,13,14)
InChIKeyNNWQVCMZNLPYNA-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.46
Rot. Bonds2

About 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid

3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 68916516) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid
PubChem CID68916516
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)N(C)C1CCCC(C(=O)O)C1
InChIInChI=1S/C9H17N3O2/c1-12(9(10)11)7-4-2-3-6(5-7)8(13)14/h6-7H,2-5H2,1H3,(H3,10,11)(H,13,14)
InChIKeyNNWQVCMZNLPYNA-UHFFFAOYSA-N
XLogP0.46
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid (CID 68916516) is 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid is [H]/N=C(\N)N(C)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is NNWQVCMZNLPYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-12(9(10)11)7-4-2-3-6(5-7)8(13)14/h6-7H,2-5H2,1H3,(H3,10,11)(H,13,14).
What are the key properties of 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid?
3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carbamimidoyl(methyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68916516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).