N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide

C11H18N3O+ — CID 70181244

IUPACN-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide
SMILESC=CC[N+]1(CCNC(=O)C=C)C=NCC1
InChIInChI=1S/C11H17N3O/c1-3-7-14(8-5-12-10-14)9-6-13-11(15)4-2/h3-4,10H,1-2,5-9H2/p+1
InChIKeyZCLGFAYHPKXMIT-UHFFFAOYSA-O
MW208.28 g/mol
LogP0.33
Rot. Bonds6

About N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide

N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide (PubChem CID 70181244) has the molecular formula C11H18N3O+ and a molecular weight of 208.28 g/mol. Its IUPAC name is N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide
PubChem CID70181244
Molecular FormulaC11H18N3O+
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC NameN-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide
SMILESC=CC[N+]1(CCNC(=O)C=C)C=NCC1
InChIInChI=1S/C11H17N3O/c1-3-7-14(8-5-12-10-14)9-6-13-11(15)4-2/h3-4,10H,1-2,5-9H2/p+1
InChIKeyZCLGFAYHPKXMIT-UHFFFAOYSA-O
XLogP0.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide (CID 70181244) is N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide is C=CC[N+]1(CCNC(=O)C=C)C=NCC1.
What is the InChIKey of N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide?
The InChIKey is ZCLGFAYHPKXMIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3O/c1-3-7-14(8-5-12-10-14)9-6-13-11(15)4-2/h3-4,10H,1-2,5-9H2/p+1.
What are the key properties of N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide?
N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide has a molecular weight of 208.28 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 70181244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).