4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide

C16H22ClN3O3 — CID 86912375

IUPAC4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1
InChIInChI=1S/C16H22ClN3O3/c1-2-18-16(21)20-5-3-19(4-6-20)9-12-7-14(17)8-13-10-22-11-23-15(12)13/h7-8H,2-6,9-11H2,1H3,(H,18,21)
InChIKeyHUNVBKCNHHJFPM-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.05
Rot. Bonds3

About 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 86912375) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide
PubChem CID86912375
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1
InChIInChI=1S/C16H22ClN3O3/c1-2-18-16(21)20-5-3-19(4-6-20)9-12-7-14(17)8-13-10-22-11-23-15(12)13/h7-8H,2-6,9-11H2,1H3,(H,18,21)
InChIKeyHUNVBKCNHHJFPM-UHFFFAOYSA-N
XLogP2.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 8591474
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol
CID 107408304
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 37459118
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 37219883
N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194273
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 25353557
N,4-diethylpiperazine-1-carboxamide
CID 22309084
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37375804

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide (CID 86912375) is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1.
What is the InChIKey of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is HUNVBKCNHHJFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-2-18-16(21)20-5-3-19(4-6-20)9-12-7-14(17)8-13-10-22-11-23-15(12)13/h7-8H,2-6,9-11H2,1H3,(H,18,21).
What are the key properties of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide?
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 339.82 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 86912375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).