[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C21H26N2O3 — CID 155386449

IUPAC[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cc(C)cc(N)c1
InChIInChI=1S/C21H26N2O3/c1-13-5-6-15(3)18(9-13)21(24)23-11-19(25-4)20(12-23)26-17-8-14(2)7-16(22)10-17/h5-10,19-20H,11-12,22H2,1-4H3
InChIKeyIMAHINQGAWHKKM-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.11
Rot. Bonds4

About [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 155386449) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID155386449
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cc(C)cc(N)c1
InChIInChI=1S/C21H26N2O3/c1-13-5-6-15(3)18(9-13)21(24)23-11-19(25-4)20(12-23)26-17-8-14(2)7-16(22)10-17/h5-10,19-20H,11-12,22H2,1-4H3
InChIKeyIMAHINQGAWHKKM-UHFFFAOYSA-N
XLogP3.11
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 155386449) is [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cc(C)cc(N)c1.
What is the InChIKey of [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is IMAHINQGAWHKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-5-6-15(3)18(9-13)21(24)23-11-19(25-4)20(12-23)26-17-8-14(2)7-16(22)10-17/h5-10,19-20H,11-12,22H2,1-4H3.
What are the key properties of [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 354.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 155386449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).