(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate

C20H29NO4 — CID 10020607

IUPAC(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate
SMILESCCCCN1CCC(COC(=O)c2cccc3c2OCCCO3)CC1
InChIInChI=1S/C20H29NO4/c1-2-3-10-21-11-8-16(9-12-21)15-25-20(22)17-6-4-7-18-19(17)24-14-5-13-23-18/h4,6-7,16H,2-3,5,8-15H2,1H3
InChIKeyNYHDPNCXJLDGDU-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.52
Rot. Bonds6

About (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate

(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate (PubChem CID 10020607) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate
PubChem CID10020607
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate
SMILESCCCCN1CCC(COC(=O)c2cccc3c2OCCCO3)CC1
InChIInChI=1S/C20H29NO4/c1-2-3-10-21-11-8-16(9-12-21)15-25-20(22)17-6-4-7-18-19(17)24-14-5-13-23-18/h4,6-7,16H,2-3,5,8-15H2,1H3
InChIKeyNYHDPNCXJLDGDU-UHFFFAOYSA-N
XLogP3.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate (CID 10020607) is (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate is CCCCN1CCC(COC(=O)c2cccc3c2OCCCO3)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate?
The InChIKey is NYHDPNCXJLDGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-2-3-10-21-11-8-16(9-12-21)15-25-20(22)17-6-4-7-18-19(17)24-14-5-13-23-18/h4,6-7,16H,2-3,5,8-15H2,1H3.
What are the key properties of (1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate?
(1-butylpiperidin-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.52, 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 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate is sourced from PubChem (CID 10020607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).