[4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate

C11H21N3O4 — CID 14799066

IUPAC[4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate
SMILESCN(C)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C11H21N3O4/c1-13(2)8-7-11(15)12-9-3-5-10(6-4-9)18-14(16)17/h9-10H,3-8H2,1-2H3,(H,12,15)
InChIKeyPAEGEIARAGPPQY-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.57
Rot. Bonds6

About [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate

[4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate (PubChem CID 14799066) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate
PubChem CID14799066
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name[4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate
SMILESCN(C)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C11H21N3O4/c1-13(2)8-7-11(15)12-9-3-5-10(6-4-9)18-14(16)17/h9-10H,3-8H2,1-2H3,(H,12,15)
InChIKeyPAEGEIARAGPPQY-UHFFFAOYSA-N
XLogP0.57
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.57
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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Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate?
The IUPAC name of [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate (CID 14799066) is [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate.
What is the SMILES notation for [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate?
The canonical SMILES for [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate is CN(C)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate?
The InChIKey is PAEGEIARAGPPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-13(2)8-7-11(15)12-9-3-5-10(6-4-9)18-14(16)17/h9-10H,3-8H2,1-2H3,(H,12,15).
What are the key properties of [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate?
[4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate has a molecular weight of 259.31 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)propanoylamino]cyclohexyl] nitrate is sourced from PubChem (CID 14799066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).