2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide

C21H22ClN3O4 — CID 55836454

IUPAC2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
InChIInChI=1S/C21H22ClN3O4/c1-25(11-15-12-28-18-4-2-3-5-19(18)29-15)21(27)24-14-8-9-17(22)16(10-14)20(26)23-13-6-7-13/h2-5,8-10,13,15H,6-7,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyYAROBLXNGBEWKE-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.54
Rot. Bonds5

About 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide

2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide (PubChem CID 55836454) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide
PubChem CID55836454
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1
InChIInChI=1S/C21H22ClN3O4/c1-25(11-15-12-28-18-4-2-3-5-19(18)29-15)21(27)24-14-8-9-17(22)16(10-14)20(26)23-13-6-7-13/h2-5,8-10,13,15H,6-7,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyYAROBLXNGBEWKE-UHFFFAOYSA-N
XLogP3.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea
CID 55746547
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789170
N-(3-chloro-4-cyanophenyl)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetamide
CID 39895294
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55472456
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 7945176
5-[(2-aminoacetyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119283832
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55912204

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide (CID 55836454) is 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide is CN(CC1COc2ccccc2O1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide?
The InChIKey is YAROBLXNGBEWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-25(11-15-12-28-18-4-2-3-5-19(18)29-15)21(27)24-14-8-9-17(22)16(10-14)20(26)23-13-6-7-13/h2-5,8-10,13,15H,6-7,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide?
2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide has a molecular weight of 415.88 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide is sourced from PubChem (CID 55836454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).