2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide

C21H21Cl2N3O5 — CID 25435322

IUPAC2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
SMILESC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21Cl2N3O5/c1-12(13-2-5-17-18(8-13)31-7-6-30-17)26-20(28)11-24-19(27)10-25-21(29)15-4-3-14(22)9-16(15)23/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t12-/m0/s1
InChIKeyBUZGRDFMUISULG-LBPRGKRZSA-N
MW466.32 g/mol
LogP2.49
Rot. Bonds7

About 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide

2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide (PubChem CID 25435322) has the molecular formula C21H21Cl2N3O5 and a molecular weight of 466.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
PubChem CID25435322
Molecular FormulaC21H21Cl2N3O5
Molecular Weight466.32 g/mol
Exact Mass465.09
IUPAC Name2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
SMILESC[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21Cl2N3O5/c1-12(13-2-5-17-18(8-13)31-7-6-30-17)26-20(28)11-24-19(27)10-25-21(29)15-4-3-14(22)9-16(15)23/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t12-/m0/s1
InChIKeyBUZGRDFMUISULG-LBPRGKRZSA-N
XLogP2.49
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 55350113
2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide
CID 9258056
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 18114854
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 42916620
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 18192212
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664258
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253836
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51192686
2,4-dichloro-N-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]benzamide
CID 51193025
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55360581
2,4-dichloro-N-[2-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethylamino]-2-oxoethyl]benzamide
CID 46415115
3-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 51277981

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide (CID 25435322) is 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide is C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is BUZGRDFMUISULG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5/c1-12(13-2-5-17-18(8-13)31-7-6-30-17)26-20(28)11-24-19(27)10-25-21(29)15-4-3-14(22)9-16(15)23/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,27)(H,25,29)(H,26,28)/t12-/m0/s1.
What are the key properties of 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?
2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 466.32 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 25435322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).