4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C15H20ClN3O3 — CID 66706362

IUPAC4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2CCNCC2O)c2c1CCO2
InChIInChI=1S/C15H20ClN3O3/c16-11-5-10(14-9(13(11)17)2-4-22-14)15(21)19-6-8-1-3-18-7-12(8)20/h5,8,12,18,20H,1-4,6-7,17H2,(H,19,21)
InChIKeyTZVUJLKEOUFTLG-UHFFFAOYSA-N
MW325.80 g/mol
LogP0.56
Rot. Bonds3

About 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 66706362) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID66706362
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2CCNCC2O)c2c1CCO2
InChIInChI=1S/C15H20ClN3O3/c16-11-5-10(14-9(13(11)17)2-4-22-14)15(21)19-6-8-1-3-18-7-12(8)20/h5,8,12,18,20H,1-4,6-7,17H2,(H,19,21)
InChIKeyTZVUJLKEOUFTLG-UHFFFAOYSA-N
XLogP0.56
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 66706362) is 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is Nc1c(Cl)cc(C(=O)NCC2CCNCC2O)c2c1CCO2.
What is the InChIKey of 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is TZVUJLKEOUFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c16-11-5-10(14-9(13(11)17)2-4-22-14)15(21)19-6-8-1-3-18-7-12(8)20/h5,8,12,18,20H,1-4,6-7,17H2,(H,19,21).
What are the key properties of 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 0.56, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(3-hydroxypiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 66706362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).