2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide

C17H20ClN3O3 — CID 13228085

IUPAC2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide
SMILESCCN(CC)C(=O)C1CCC2C(=O)N(c3cccc(Cl)c3)C(=O)N12
InChIInChI=1S/C17H20ClN3O3/c1-3-19(4-2)15(22)13-8-9-14-16(23)20(17(24)21(13)14)12-7-5-6-11(18)10-12/h5-7,10,13-14H,3-4,8-9H2,1-2H3
InChIKeyRQAAYHBHIRHWGC-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.51
Rot. Bonds4

About 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide

2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide (PubChem CID 13228085) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide
PubChem CID13228085
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide
SMILESCCN(CC)C(=O)C1CCC2C(=O)N(c3cccc(Cl)c3)C(=O)N12
InChIInChI=1S/C17H20ClN3O3/c1-3-19(4-2)15(22)13-8-9-14-16(23)20(17(24)21(13)14)12-7-5-6-11(18)10-12/h5-7,10,13-14H,3-4,8-9H2,1-2H3
InChIKeyRQAAYHBHIRHWGC-UHFFFAOYSA-N
XLogP2.51
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide (CID 13228085) is 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide is CCN(CC)C(=O)C1CCC2C(=O)N(c3cccc(Cl)c3)C(=O)N12.
What is the InChIKey of 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide?
The InChIKey is RQAAYHBHIRHWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-3-19(4-2)15(22)13-8-9-14-16(23)20(17(24)21(13)14)12-7-5-6-11(18)10-12/h5-7,10,13-14H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide?
2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N,N-diethyl-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide is sourced from PubChem (CID 13228085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).