(2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide

C18H23N3O3 — CID 100639944

IUPAC(2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)[C@@H](c1ccccc1)N1C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C18H23N3O3/c1-3-19(4-2)17(23)15(13-9-6-5-7-10-13)21-16(22)14-11-8-12-20(14)18(21)24/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyKSQQYGUTSPWZNY-LSDHHAIUSA-N
MW329.40 g/mol
LogP2.02
Rot. Bonds5

About (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide

(2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide (PubChem CID 100639944) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide
PubChem CID100639944
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide
SMILESCCN(CC)C(=O)[C@@H](c1ccccc1)N1C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C18H23N3O3/c1-3-19(4-2)17(23)15(13-9-6-5-7-10-13)21-16(22)14-11-8-12-20(14)18(21)24/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyKSQQYGUTSPWZNY-LSDHHAIUSA-N
XLogP2.02
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.02
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 (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide (CID 100639944) is (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide is CCN(CC)C(=O)[C@@H](c1ccccc1)N1C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide?
The InChIKey is KSQQYGUTSPWZNY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-19(4-2)17(23)15(13-9-6-5-7-10-13)21-16(22)14-11-8-12-20(14)18(21)24/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide?
(2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 329.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 100639944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).