3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid

C14H27N3O3 — CID 63044112

IUPAC3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCN(C)CCCCNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H27N3O3/c1-17(2)9-4-3-8-15-14(20)16-12-7-5-6-11(10-12)13(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyNGRNXSBKHXQIKW-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.27
Rot. Bonds7

About 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid

3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63044112) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63044112
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCN(C)CCCCNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C14H27N3O3/c1-17(2)9-4-3-8-15-14(20)16-12-7-5-6-11(10-12)13(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyNGRNXSBKHXQIKW-UHFFFAOYSA-N
XLogP1.27
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039169
3-[3-(ethylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63041759
3-(3-ethoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55146734
3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043374
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043352
3-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175732
3-(2-sulfamoylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043362
cis-(1R,3S)-3-[(5-amino-5-oxopentyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173693
cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320461
4-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240170
3-(2,2-dimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 103463198
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 63044112) is 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid is CN(C)CCCCNC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NGRNXSBKHXQIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-17(2)9-4-3-8-15-14(20)16-12-7-5-6-11(10-12)13(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid?
3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 285.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).