1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone

C16H20N2O5 — CID 108547998

IUPAC1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5/c1-21-10-15(19)17-5-2-6-18(8-7-17)16(20)12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyHNMIKLLCOBGFCQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.74
Rot. Bonds3

About 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 108547998) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID108547998
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5/c1-21-10-15(19)17-5-2-6-18(8-7-17)16(20)12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyHNMIKLLCOBGFCQ-UHFFFAOYSA-N
XLogP0.74
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
3-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119703481
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 108547998) is 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is HNMIKLLCOBGFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-21-10-15(19)17-5-2-6-18(8-7-17)16(20)12-3-4-13-14(9-12)23-11-22-13/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 320.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 108547998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).