N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide

C21H24ClN3O4 — CID 9348108

IUPACN-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
SMILESC[C@@H](NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24ClN3O4/c1-14(15-3-8-18-19(11-15)29-10-9-28-18)23-20(26)12-25(2)13-21(27)24-17-6-4-16(22)5-7-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m1/s1
InChIKeyCJOHBERMGRBOTO-CQSZACIVSA-N
MW417.89 g/mol
LogP2.86
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide

N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide (PubChem CID 9348108) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
PubChem CID9348108
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
SMILESC[C@@H](NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24ClN3O4/c1-14(15-3-8-18-19(11-15)29-10-9-28-18)23-20(26)12-25(2)13-21(27)24-17-6-4-16(22)5-7-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m1/s1
InChIKeyCJOHBERMGRBOTO-CQSZACIVSA-N
XLogP2.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 9347452
2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588508
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8541042
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133167536
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-ethylamino]acetamide
CID 55354382
2-[[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 42913912
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9348184
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetamide
CID 9167444
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide (CID 9348108) is N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide is C[C@@H](NC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide?
The InChIKey is CJOHBERMGRBOTO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-14(15-3-8-18-19(11-15)29-10-9-28-18)23-20(26)12-25(2)13-21(27)24-17-6-4-16(22)5-7-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide?
N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide has a molecular weight of 417.89 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 9348108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).