(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane

C25H45ClN2O4 — CID 142114051

IUPAC(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane
SMILESCC.CC.CCCCN1CCC(COC(=O)c2cc(C)c(N)c3c2OCCO3)CC1.CCl
InChIInChI=1S/C20H30N2O4.2C2H6.CH3Cl/c1-3-4-7-22-8-5-15(6-9-22)13-26-20(23)16-12-14(2)17(21)19-18(16)24-10-11-25-19;3*1-2/h12,15H,3-11,13,21H2,1-2H3;2*1-2H3;1H3
InChIKeyBCGLUNQHBXFTNB-UHFFFAOYSA-N
MW473.10 g/mol
LogP5.92
Rot. Bonds6

About (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane

(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane (PubChem CID 142114051) has the molecular formula C25H45ClN2O4 and a molecular weight of 473.10 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane
PubChem CID142114051
Molecular FormulaC25H45ClN2O4
Molecular Weight473.10 g/mol
Exact Mass472.31
IUPAC Name(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane
SMILESCC.CC.CCCCN1CCC(COC(=O)c2cc(C)c(N)c3c2OCCO3)CC1.CCl
InChIInChI=1S/C20H30N2O4.2C2H6.CH3Cl/c1-3-4-7-22-8-5-15(6-9-22)13-26-20(23)16-12-14(2)17(21)19-18(16)24-10-11-25-19;3*1-2/h12,15H,3-11,13,21H2,1-2H3;2*1-2H3;1H3
InChIKeyBCGLUNQHBXFTNB-UHFFFAOYSA-N
XLogP5.92
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.10
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane (CID 142114051) is (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane is CC.CC.CCCCN1CCC(COC(=O)c2cc(C)c(N)c3c2OCCO3)CC1.CCl.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane?
The InChIKey is BCGLUNQHBXFTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4.2C2H6.CH3Cl/c1-3-4-7-22-8-5-15(6-9-22)13-26-20(23)16-12-14(2)17(21)19-18(16)24-10-11-25-19;3*1-2/h12,15H,3-11,13,21H2,1-2H3;2*1-2H3;1H3.
What are the key properties of (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane?
(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane has a molecular weight of 473.10 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane is sourced from PubChem (CID 142114051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).