3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one

C20H25NO4 — CID 54711491

IUPAC3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one
SMILESCCC(CCO)c1cc(O)c(C(c2cccc(N)c2)C2CC2)c(=O)o1
InChIInChI=1S/C20H25NO4/c1-2-12(8-9-22)17-11-16(23)19(20(24)25-17)18(13-6-7-13)14-4-3-5-15(21)10-14/h3-5,10-13,18,22-23H,2,6-9,21H2,1H3
InChIKeyLJONWUYBRVNZOA-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.35
Rot. Bonds7

About 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one

3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one (PubChem CID 54711491) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one
PubChem CID54711491
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one
SMILESCCC(CCO)c1cc(O)c(C(c2cccc(N)c2)C2CC2)c(=O)o1
InChIInChI=1S/C20H25NO4/c1-2-12(8-9-22)17-11-16(23)19(20(24)25-17)18(13-6-7-13)14-4-3-5-15(21)10-14/h3-5,10-13,18,22-23H,2,6-9,21H2,1H3
InChIKeyLJONWUYBRVNZOA-UHFFFAOYSA-N
XLogP3.35
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one?
The IUPAC name of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one (CID 54711491) is 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one.
What is the SMILES notation for 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one?
The canonical SMILES for 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one is CCC(CCO)c1cc(O)c(C(c2cccc(N)c2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one?
The InChIKey is LJONWUYBRVNZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-2-12(8-9-22)17-11-16(23)19(20(24)25-17)18(13-6-7-13)14-4-3-5-15(21)10-14/h3-5,10-13,18,22-23H,2,6-9,21H2,1H3.
What are the key properties of 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one?
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one has a molecular weight of 343.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one is sourced from PubChem (CID 54711491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).