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'}

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Related Compounds

6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720648
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 54691165
3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
CID 67811487
3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one
CID 54726756
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54729683
6-(2-cyclopropylethyl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720553
N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 54711565
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
CID 70092378
3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one
CID 54720627
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 70079777
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
CID 57105863

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).