N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide

C21H23ClN4O4 — CID 52990294

IUPACN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C1CNNC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23ClN4O4/c1-12-15(22)3-2-4-16(12)25-19(27)11-23-21(28)14-10-24-26-20(14)13-5-6-17-18(9-13)30-8-7-29-17/h2-6,9,14,20,24,26H,7-8,10-11H2,1H3,(H,23,28)(H,25,27)
InChIKeyYBKNNLGEETWQFH-UHFFFAOYSA-N
MW430.89 g/mol
LogP1.94
Rot. Bonds5

About N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide

N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide (PubChem CID 52990294) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide
PubChem CID52990294
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC NameN-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C1CNNC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23ClN4O4/c1-12-15(22)3-2-4-16(12)25-19(27)11-23-21(28)14-10-24-26-20(14)13-5-6-17-18(9-13)30-8-7-29-17/h2-6,9,14,20,24,26H,7-8,10-11H2,1H3,(H,23,28)(H,25,27)
InChIKeyYBKNNLGEETWQFH-UHFFFAOYSA-N
XLogP1.94
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide
CID 52975623
cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564797
N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
1-N-(3-chloro-2-methylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143023
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26417495
N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 26115229
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 113178487
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)pyrazolidine-4-carbohydrazide
CID 52975528
2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)acetamide
CID 109008524
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 31905210
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242254
2-[azetidin-3-yl(methyl)amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 66186198

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide?
The IUPAC name of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide (CID 52990294) is N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide?
The canonical SMILES for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CNNC1c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide?
The InChIKey is YBKNNLGEETWQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-12-15(22)3-2-4-16(12)25-19(27)11-23-21(28)14-10-24-26-20(14)13-5-6-17-18(9-13)30-8-7-29-17/h2-6,9,14,20,24,26H,7-8,10-11H2,1H3,(H,23,28)(H,25,27).
What are the key properties of N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide?
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide is sourced from PubChem (CID 52990294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).