1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one

C17H21N3O2 — CID 136520056

IUPAC1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCCC2c2ncc[nH]2)c1
InChIInChI=1S/C17H21N3O2/c1-12-5-3-6-14(11-12)22-13(2)17(21)20-10-4-7-15(20)16-18-8-9-19-16/h3,5-6,8-9,11,13,15H,4,7,10H2,1-2H3,(H,18,19)
InChIKeyZZGFTJPZORQHHM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.85
Rot. Bonds4

About 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one

1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one (PubChem CID 136520056) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one
PubChem CID136520056
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCCC2c2ncc[nH]2)c1
InChIInChI=1S/C17H21N3O2/c1-12-5-3-6-14(11-12)22-13(2)17(21)20-10-4-7-15(20)16-18-8-9-19-16/h3,5-6,8-9,11,13,15H,4,7,10H2,1-2H3,(H,18,19)
InChIKeyZZGFTJPZORQHHM-UHFFFAOYSA-N
XLogP2.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one (CID 136520056) is 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one is Cc1cccc(OC(C)C(=O)N2CCCC2c2ncc[nH]2)c1.
What is the InChIKey of 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one?
The InChIKey is ZZGFTJPZORQHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-5-3-6-14(11-12)22-13(2)17(21)20-10-4-7-15(20)16-18-8-9-19-16/h3,5-6,8-9,11,13,15H,4,7,10H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one?
1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one has a molecular weight of 299.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 136520056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).