ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen

C9H22N3O2+ — CID 159264603

IUPACethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen
SMILESCCOC(=O)N[N+]1(CC)CCNCC1.[H][H]
InChIInChI=1S/C9H19N3O2.H2/c1-3-12(7-5-10-6-8-12)11-9(13)14-4-2;/h10H,3-8H2,1-2H3;1H/p+1
InChIKeyKWYBTQFPRBYWKH-UHFFFAOYSA-O
MW204.29 g/mol
LogP0.33
Rot. Bonds3

About ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen

ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen (PubChem CID 159264603) has the molecular formula C9H22N3O2+ and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen.

Molecular Properties

Compound Nameethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen
PubChem CID159264603
Molecular FormulaC9H22N3O2+
Molecular Weight204.29 g/mol
Exact Mass204.17
IUPAC Nameethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen
SMILESCCOC(=O)N[N+]1(CC)CCNCC1.[H][H]
InChIInChI=1S/C9H19N3O2.H2/c1-3-12(7-5-10-6-8-12)11-9(13)14-4-2;/h10H,3-8H2,1-2H3;1H/p+1
InChIKeyKWYBTQFPRBYWKH-UHFFFAOYSA-O
XLogP0.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen?
The IUPAC name of ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen (CID 159264603) is ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen.
What is the SMILES notation for ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen?
The canonical SMILES for ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen is CCOC(=O)N[N+]1(CC)CCNCC1.[H][H].
What is the InChIKey of ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen?
The InChIKey is KWYBTQFPRBYWKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N3O2.H2/c1-3-12(7-5-10-6-8-12)11-9(13)14-4-2;/h10H,3-8H2,1-2H3;1H/p+1.
What are the key properties of ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen?
ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen has a molecular weight of 204.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-ethylpiperazin-1-ium-1-yl)carbamate;molecular hydrogen is sourced from PubChem (CID 159264603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).