N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine

C19H30N4O4 — CID 172524038

IUPACN-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine
SMILESCOc1cc(OC)c(CNCCC2=NOCC(CN3CCCCC3)O2)cn1
InChIInChI=1S/C19H30N4O4/c1-24-17-10-19(25-2)21-12-15(17)11-20-7-6-18-22-26-14-16(27-18)13-23-8-4-3-5-9-23/h10,12,16,20H,3-9,11,13-14H2,1-2H3
InChIKeyHYWHZMUMIUEHDC-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.79
Rot. Bonds9

About N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine

N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine (PubChem CID 172524038) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine.

Molecular Properties

Compound NameN-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine
PubChem CID172524038
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC NameN-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine
SMILESCOc1cc(OC)c(CNCCC2=NOCC(CN3CCCCC3)O2)cn1
InChIInChI=1S/C19H30N4O4/c1-24-17-10-19(25-2)21-12-15(17)11-20-7-6-18-22-26-14-16(27-18)13-23-8-4-3-5-9-23/h10,12,16,20H,3-9,11,13-14H2,1-2H3
InChIKeyHYWHZMUMIUEHDC-UHFFFAOYSA-N
XLogP1.79
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine?
The IUPAC name of N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine (CID 172524038) is N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine.
What is the SMILES notation for N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine?
The canonical SMILES for N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine is COc1cc(OC)c(CNCCC2=NOCC(CN3CCCCC3)O2)cn1.
What is the InChIKey of N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine?
The InChIKey is HYWHZMUMIUEHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-24-17-10-19(25-2)21-12-15(17)11-20-7-6-18-22-26-14-16(27-18)13-23-8-4-3-5-9-23/h10,12,16,20H,3-9,11,13-14H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine?
N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine has a molecular weight of 378.47 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxy-3-pyridinyl)methyl]-2-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]ethanamine is sourced from PubChem (CID 172524038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).