2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C20H21ClN2O2 — CID 3241338

IUPAC2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C20H21ClN2O2/c1-13-5-3-6-14(11-13)19-22-10-4-7-17(22)20(24)23(19)15-8-9-18(25-2)16(21)12-15/h3,5-6,8-9,11-12,17,19H,4,7,10H2,1-2H3
InChIKeyBDHGLBTVQJOTFI-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.17
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 3241338) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID3241338
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C20H21ClN2O2/c1-13-5-3-6-14(11-13)19-22-10-4-7-17(22)20(24)23(19)15-8-9-18(25-2)16(21)12-15/h3,5-6,8-9,11-12,17,19H,4,7,10H2,1-2H3
InChIKeyBDHGLBTVQJOTFI-UHFFFAOYSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 3241338) is 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is BDHGLBTVQJOTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-13-5-3-6-14(11-13)19-22-10-4-7-17(22)20(24)23(19)15-8-9-18(25-2)16(21)12-15/h3,5-6,8-9,11-12,17,19H,4,7,10H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 356.85 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 3241338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).