ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate

C16H20N2O5 — CID 110808937

IUPACethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5/c1-2-21-16(20)18-7-3-6-17(8-9-18)15(19)12-4-5-13-14(10-12)23-11-22-13/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyYFEDRLIKBAYFFV-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.72
Rot. Bonds2

About ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate

ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808937) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110808937
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5/c1-2-21-16(20)18-7-3-6-17(8-9-18)15(19)12-4-5-13-14(10-12)23-11-22-13/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyYFEDRLIKBAYFFV-UHFFFAOYSA-N
XLogP1.72
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645745
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate (CID 110808937) is ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is YFEDRLIKBAYFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-21-16(20)18-7-3-6-17(8-9-18)15(19)12-4-5-13-14(10-12)23-11-22-13/h4-5,10H,2-3,6-9,11H2,1H3.
What are the key properties of ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).