[4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone

C18H27N3O4 — CID 119898039

IUPAC[4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
SMILESCOc1cc(NC2CCN(C(=O)C3CC(O)CN3)CC2)cc(OC)c1
InChIInChI=1S/C18H27N3O4/c1-24-15-7-13(8-16(10-15)25-2)20-12-3-5-21(6-4-12)18(23)17-9-14(22)11-19-17/h7-8,10,12,14,17,19-20,22H,3-6,9,11H2,1-2H3
InChIKeyICKHYVGKYNOIOH-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.83
Rot. Bonds5

About [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone

[4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone (PubChem CID 119898039) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
PubChem CID119898039
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name[4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
SMILESCOc1cc(NC2CCN(C(=O)C3CC(O)CN3)CC2)cc(OC)c1
InChIInChI=1S/C18H27N3O4/c1-24-15-7-13(8-16(10-15)25-2)20-12-3-5-21(6-4-12)18(23)17-9-14(22)11-19-17/h7-8,10,12,14,17,19-20,22H,3-6,9,11H2,1-2H3
InChIKeyICKHYVGKYNOIOH-UHFFFAOYSA-N
XLogP0.83
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The IUPAC name of [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone (CID 119898039) is [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone.
What is the SMILES notation for [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The canonical SMILES for [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone is COc1cc(NC2CCN(C(=O)C3CC(O)CN3)CC2)cc(OC)c1.
What is the InChIKey of [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The InChIKey is ICKHYVGKYNOIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-24-15-7-13(8-16(10-15)25-2)20-12-3-5-21(6-4-12)18(23)17-9-14(22)11-19-17/h7-8,10,12,14,17,19-20,22H,3-6,9,11H2,1-2H3.
What are the key properties of [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
[4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone has a molecular weight of 349.43 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethoxyanilino)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone is sourced from PubChem (CID 119898039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).