N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide

C20H23ClN4O3 — CID 97201635

IUPACN'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide
SMILESN/C(=N\OCc1cc(Cl)c2c(c1)OCCO2)c1ccnc(N2CCCCC2)c1
InChIInChI=1S/C20H23ClN4O3/c21-16-10-14(11-17-19(16)27-9-8-26-17)13-28-24-20(22)15-4-5-23-18(12-15)25-6-2-1-3-7-25/h4-5,10-12H,1-3,6-9,13H2,(H2,22,24)
InChIKeyFRYZTZWCFDZPAK-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.33
Rot. Bonds5

About N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide

N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide (PubChem CID 97201635) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide
PubChem CID97201635
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide
SMILESN/C(=N\OCc1cc(Cl)c2c(c1)OCCO2)c1ccnc(N2CCCCC2)c1
InChIInChI=1S/C20H23ClN4O3/c21-16-10-14(11-17-19(16)27-9-8-26-17)13-28-24-20(22)15-4-5-23-18(12-15)25-6-2-1-3-7-25/h4-5,10-12H,1-3,6-9,13H2,(H2,22,24)
InChIKeyFRYZTZWCFDZPAK-UHFFFAOYSA-N
XLogP3.33
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide?
The IUPAC name of N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide (CID 97201635) is N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide.
What is the SMILES notation for N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide?
The canonical SMILES for N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide is N/C(=N\OCc1cc(Cl)c2c(c1)OCCO2)c1ccnc(N2CCCCC2)c1.
What is the InChIKey of N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide?
The InChIKey is FRYZTZWCFDZPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-16-10-14(11-17-19(16)27-9-8-26-17)13-28-24-20(22)15-4-5-23-18(12-15)25-6-2-1-3-7-25/h4-5,10-12H,1-3,6-9,13H2,(H2,22,24).
What are the key properties of N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide?
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide has a molecular weight of 402.88 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide is sourced from PubChem (CID 97201635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).