2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide

C19H24ClN3O3 — CID 46976241

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
SMILESCc1nn(C)c(C)c1CCNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H24ClN3O3/c1-12-15(13(2)23(3)22-12)5-6-21-18(24)11-14-9-16(20)19-17(10-14)25-7-4-8-26-19/h9-10H,4-8,11H2,1-3H3,(H,21,24)
InChIKeyGYKOOOVYZWOOJZ-UHFFFAOYSA-N
MW377.87 g/mol
LogP2.75
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide (PubChem CID 46976241) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
PubChem CID46976241
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
SMILESCc1nn(C)c(C)c1CCNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H24ClN3O3/c1-12-15(13(2)23(3)22-12)5-6-21-18(24)11-14-9-16(20)19-17(10-14)25-7-4-8-26-19/h9-10H,4-8,11H2,1-3H3,(H,21,24)
InChIKeyGYKOOOVYZWOOJZ-UHFFFAOYSA-N
XLogP2.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86930030
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 43053587
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952613
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 46976242
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55742143
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide
CID 154738725
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 30203169

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide (CID 46976241) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide is Cc1nn(C)c(C)c1CCNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is GYKOOOVYZWOOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-12-15(13(2)23(3)22-12)5-6-21-18(24)11-14-9-16(20)19-17(10-14)25-7-4-8-26-19/h9-10H,4-8,11H2,1-3H3,(H,21,24).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 377.87 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 46976241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).