2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide

C20H29ClN4O4 — CID 24568587

IUPAC2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN1CCN(CC(=O)Nc2cc3c(cc2Cl)OCCO3)CC1
InChIInChI=1S/C20H29ClN4O4/c1-14(2)11-22-19(26)12-24-3-5-25(6-4-24)13-20(27)23-16-10-18-17(9-15(16)21)28-7-8-29-18/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyHCHNJEKNJTYDFB-UHFFFAOYSA-N
MW424.93 g/mol
LogP1.44
Rot. Bonds7

About 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide

2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 24568587) has the molecular formula C20H29ClN4O4 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID24568587
Molecular FormulaC20H29ClN4O4
Molecular Weight424.93 g/mol
Exact Mass424.19
IUPAC Name2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN1CCN(CC(=O)Nc2cc3c(cc2Cl)OCCO3)CC1
InChIInChI=1S/C20H29ClN4O4/c1-14(2)11-22-19(26)12-24-3-5-25(6-4-24)13-20(27)23-16-10-18-17(9-15(16)21)28-7-8-29-18/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyHCHNJEKNJTYDFB-UHFFFAOYSA-N
XLogP1.44
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
CID 87022066
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46673989
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37405381
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30729320
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 55465968
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 33020655
2-(4-acetylpiperazin-1-yl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 24564936
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
5-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 82847981
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55649044
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]acetamide
CID 55739344

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide (CID 24568587) is 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CN1CCN(CC(=O)Nc2cc3c(cc2Cl)OCCO3)CC1.
What is the InChIKey of 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is HCHNJEKNJTYDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O4/c1-14(2)11-22-19(26)12-24-3-5-25(6-4-24)13-20(27)23-16-10-18-17(9-15(16)21)28-7-8-29-18/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 424.93 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 24568587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).