[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate

C10H19N3O4 — CID 14799060

IUPAC[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate
SMILESCN(C)CC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H19N3O4/c1-12(2)7-10(14)11-8-3-5-9(6-4-8)17-13(15)16/h8-9H,3-7H2,1-2H3,(H,11,14)
InChIKeyBUTMOLXRDDYBBI-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.18
Rot. Bonds5

About [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate

[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate (PubChem CID 14799060) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate
PubChem CID14799060
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate
SMILESCN(C)CC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H19N3O4/c1-12(2)7-10(14)11-8-3-5-9(6-4-8)17-13(15)16/h8-9H,3-7H2,1-2H3,(H,11,14)
InChIKeyBUTMOLXRDDYBBI-UHFFFAOYSA-N
XLogP0.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-N-(4-nitroxycyclohexyl)propionamide
CID 3035578
2-[(4-methoxycyclohexyl)-methylamino]-N-methylacetamide
CID 56791425
(4-Acetamidocyclohexyl) nitrate
CID 178390
N-(4-hydroxycyclohexyl)-2-(methylamino)acetamide
CID 24692983
2-(dimethylamino)-N-(4-hydroxycyclohexyl)acetamide
CID 14798999
[(1R,2R)-2-[(2-aminoacetyl)amino]cyclohexyl] nitrate
CID 14799038
[4-[(2-Aminoacetyl)amino]cyclohexyl] nitrate
CID 14799039
[4-(3-Aminopropanoylamino)cyclohexyl] nitrate
CID 14799048
[4-[3-(Dimethylamino)propanoylamino]cyclohexyl] nitrate
CID 14799066
[2-[(2-Amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
CID 14799068
[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
CID 14799069
N-(trans-4-nitroxycyclohexyl)-succinic acid diamide
CID 15133135

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate?
The IUPAC name of [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate (CID 14799060) is [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate.
What is the SMILES notation for [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate?
The canonical SMILES for [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate is CN(C)CC(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate?
The InChIKey is BUTMOLXRDDYBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-12(2)7-10(14)11-8-3-5-9(6-4-8)17-13(15)16/h8-9H,3-7H2,1-2H3,(H,11,14).
What are the key properties of [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate?
[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate has a molecular weight of 245.28 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(dimethylamino)acetyl]amino]cyclohexyl] nitrate is sourced from PubChem (CID 14799060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).