2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide

C18H22ClN3O3 — CID 135112641

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)Cc2cc3c(cc2Cl)OCCO3)c(C)c1C
InChIInChI=1S/C18H22ClN3O3/c1-11-12(2)21-22(13(11)3)5-4-20-18(23)9-14-8-16-17(10-15(14)19)25-7-6-24-16/h8,10H,4-7,9H2,1-3H3,(H,20,23)
InChIKeyHQTNKDHCVSABLC-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.59
Rot. Bonds5

About 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide (PubChem CID 135112641) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
PubChem CID135112641
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)Cc2cc3c(cc2Cl)OCCO3)c(C)c1C
InChIInChI=1S/C18H22ClN3O3/c1-11-12(2)21-22(13(11)3)5-4-20-18(23)9-14-8-16-17(10-15(14)19)25-7-6-24-16/h8,10H,4-7,9H2,1-3H3,(H,20,23)
InChIKeyHQTNKDHCVSABLC-UHFFFAOYSA-N
XLogP2.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
CID 46970801
2-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]propanamide
CID 110716730
3,3-dimethyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]butanamide
CID 110716795
2-(oxolan-3-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
CID 131925877
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 110770137
2-fluoro-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide
CID 110716746
3-(2-methylphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]propanamide
CID 110716798
2-phenoxy-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
CID 110716769
3-(1,3-dimethylpyrazol-4-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 46968910
2,6-dimethoxy-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide
CID 110716759
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46976241
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 27760968

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide (CID 135112641) is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide is Cc1nn(CCNC(=O)Cc2cc3c(cc2Cl)OCCO3)c(C)c1C.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide?
The InChIKey is HQTNKDHCVSABLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-11-12(2)21-22(13(11)3)5-4-20-18(23)9-14-8-16-17(10-15(14)19)25-7-6-24-16/h8,10H,4-7,9H2,1-3H3,(H,20,23).
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide?
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide has a molecular weight of 363.85 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 135112641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).