1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C11H21N3O3 — CID 83018157

IUPAC1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H21N3O3/c1-14(2)13-10(17)12-8-11(9(15)16)6-4-3-5-7-11/h3-8H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyYBHRBJURUICEAT-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.80
Rot. Bonds4

About 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 83018157) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID83018157
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H21N3O3/c1-14(2)13-10(17)12-8-11(9(15)16)6-4-3-5-7-11/h3-8H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyYBHRBJURUICEAT-UHFFFAOYSA-N
XLogP0.80
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(dimethylaminocarbamoylamino)methyl]cyclobutyl]acetic acid
CID 83019357
1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444709
1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444671
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[(2,2-dimethylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435631
1-[(piperidin-1-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 83019488
1-[[[butan-2-yl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436713
1-[[2-(diethylamino)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433944
1-[(ethoxycarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435935
1-[[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 113309363

Frequently Asked Questions

What is the IUPAC name of 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 83018157) is 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid is CN(C)NC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YBHRBJURUICEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-14(2)13-10(17)12-8-11(9(15)16)6-4-3-5-7-11/h3-8H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83018157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).