(1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate

C18H25NO4 — CID 10041634

IUPAC(1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate
SMILESCCCCN1CCC(COC(=O)c2cccc3c2OCO3)CC1
InChIInChI=1S/C18H25NO4/c1-2-3-9-19-10-7-14(8-11-19)12-21-18(20)15-5-4-6-16-17(15)23-13-22-16/h4-6,14H,2-3,7-13H2,1H3
InChIKeyDKCWXYBZQVYSFQ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.08
Rot. Bonds6

About (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate

(1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate (PubChem CID 10041634) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate
PubChem CID10041634
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate
SMILESCCCCN1CCC(COC(=O)c2cccc3c2OCO3)CC1
InChIInChI=1S/C18H25NO4/c1-2-3-9-19-10-7-14(8-11-19)12-21-18(20)15-5-4-6-16-17(15)23-13-22-16/h4-6,14H,2-3,7-13H2,1H3
InChIKeyDKCWXYBZQVYSFQ-UHFFFAOYSA-N
XLogP3.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

RS 116 0086
CID 10404587
Benzo[1,3]dioxole-5-carboxylic acid piperidin-4-ylmethyl ester
CID 24746909
(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate
CID 10020607
[1-(1,3-Benzodioxol-4-ylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone
CID 16192401
4-[4-[(2-Methoxyphenyl)methyl]piperidin-1-yl]spiro[cyclohexane-1,6'-furo[3,4-g][1,3]benzodioxole]-8'-one
CID 44393437
[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 3452708
Benzo[1,3]dioxole-5-carboxylic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2911213
Methylhydrasteine methyl ester
CID 322367
Benzoic acid, 2-ethoxy-3-methoxy-, 2-piperidinoethyl ester, hydrochloride
CID 45611
o-Veratric acid, 2-(dimethylamino)ethyl ester, hydrochloride
CID 90304
2-(Diethylamino)ethyl 2,3-dimethoxybenzoate--hydrogen chloride (1/1)
CID 90306
Morpholinium, 4-(2-hydroxyethyl)-4-methyl-, iodide, 2-butoxy-3-methoxybenzoate
CID 212233

Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate (CID 10041634) is (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate is CCCCN1CCC(COC(=O)c2cccc3c2OCO3)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate?
The InChIKey is DKCWXYBZQVYSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-3-9-19-10-7-14(8-11-19)12-21-18(20)15-5-4-6-16-17(15)23-13-22-16/h4-6,14H,2-3,7-13H2,1H3.
What are the key properties of (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate?
(1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 10041634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).