N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide

C11H23N4O+ — CID 59945493

IUPACN-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide
SMILESCC(=O)NCCNCCN1CC[N+](C)=C1C
InChIInChI=1S/C11H22N4O/c1-10(16)13-5-4-12-6-7-15-9-8-14(3)11(15)2/h12H,4-9H2,1-3H3/p+1
InChIKeyBCBVUQVELZETOO-UHFFFAOYSA-O
MW227.33 g/mol
LogP-0.91
Rot. Bonds6

About N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide

N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide (PubChem CID 59945493) has the molecular formula C11H23N4O+ and a molecular weight of 227.33 g/mol. Its IUPAC name is N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide
PubChem CID59945493
Molecular FormulaC11H23N4O+
Molecular Weight227.33 g/mol
Exact Mass227.19
IUPAC NameN-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide
SMILESCC(=O)NCCNCCN1CC[N+](C)=C1C
InChIInChI=1S/C11H22N4O/c1-10(16)13-5-4-12-6-7-15-9-8-14(3)11(15)2/h12H,4-9H2,1-3H3/p+1
InChIKeyBCBVUQVELZETOO-UHFFFAOYSA-O
XLogP-0.91
TPSA47.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide?
The IUPAC name of N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide (CID 59945493) is N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide is CC(=O)NCCNCCN1CC[N+](C)=C1C.
What is the InChIKey of N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide?
The InChIKey is BCBVUQVELZETOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N4O/c1-10(16)13-5-4-12-6-7-15-9-8-14(3)11(15)2/h12H,4-9H2,1-3H3/p+1.
What are the key properties of N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide?
N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide has a molecular weight of 227.33 g/mol, XLogP of -0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,3-dimethyl-4,5-dihydroimidazol-3-ium-1-yl)ethylamino]ethyl]acetamide is sourced from PubChem (CID 59945493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).