bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate

C34H46Cl4N4O8 — CID 87840133

IUPACbis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate
SMILESCN(CC[C@H](CN1CCOCC1)Oc1ccc(Cl)cc1Cl)OC(=O)CCC(=O)ON(C)CC[C@H](CN1CCOCC1)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C34H46Cl4N4O8/c1-39(11-9-27(23-41-13-17-45-18-14-41)47-31-5-3-25(35)21-29(31)37)49-33(43)7-8-34(44)50-40(2)12-10-28(24-42-15-19-46-20-16-42)48-32-6-4-26(36)22-30(32)38/h3-6,21-22,27-28H,7-20,23-24H2,1-2H3/t27-,28-/m1/s1
InChIKeyLVFUGFOUSRBFQT-VSGBNLITSA-N
MW780.57 g/mol
LogP5.50
Rot. Bonds19

About bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate

bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate (PubChem CID 87840133) has the molecular formula C34H46Cl4N4O8 and a molecular weight of 780.57 g/mol. Its IUPAC name is bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate.

Molecular Properties

Compound Namebis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate
PubChem CID87840133
Molecular FormulaC34H46Cl4N4O8
Molecular Weight780.57 g/mol
Exact Mass778.21
IUPAC Namebis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate
SMILESCN(CC[C@H](CN1CCOCC1)Oc1ccc(Cl)cc1Cl)OC(=O)CCC(=O)ON(C)CC[C@H](CN1CCOCC1)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C34H46Cl4N4O8/c1-39(11-9-27(23-41-13-17-45-18-14-41)47-31-5-3-25(35)21-29(31)37)49-33(43)7-8-34(44)50-40(2)12-10-28(24-42-15-19-46-20-16-42)48-32-6-4-26(36)22-30(32)38/h3-6,21-22,27-28H,7-20,23-24H2,1-2H3/t27-,28-/m1/s1
InChIKeyLVFUGFOUSRBFQT-VSGBNLITSA-N
XLogP5.50
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenoxy)-N-methyl-4-morpholin-4-ylbutan-1-amine
CID 69453911
[(2R)-1-morpholin-4-ylpropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 932357
(2S)-2-(2,4-dichlorophenoxy)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 25336598
2-(2,4-dichlorophenoxy)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide
CID 9144310
(2,4-dichlorophenyl) morpholine-4-carboxylate
CID 134989455
4-(2,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 4156120
(2R)-2-(2,4-dichlorophenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 30547645
2-(2,4-dichlorophenoxy)-N-methyl-N-[[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 108768954
N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2-morpholin-4-ylacetamide
CID 46985161
2-(2,4-dichlorophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 979211
3-[3-(2,4-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
CID 154750562
2-(4-chloro-2-methylphenoxy)-N-(2-morpholin-4-ylethyl)propanamide
CID 2931257

Frequently Asked Questions

What is the IUPAC name of bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate?
The IUPAC name of bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate (CID 87840133) is bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate.
What is the SMILES notation for bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate?
The canonical SMILES for bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate is CN(CC[C@H](CN1CCOCC1)Oc1ccc(Cl)cc1Cl)OC(=O)CCC(=O)ON(C)CC[C@H](CN1CCOCC1)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate?
The InChIKey is LVFUGFOUSRBFQT-VSGBNLITSA-N. The full InChI is InChI=1S/C34H46Cl4N4O8/c1-39(11-9-27(23-41-13-17-45-18-14-41)47-31-5-3-25(35)21-29(31)37)49-33(43)7-8-34(44)50-40(2)12-10-28(24-42-15-19-46-20-16-42)48-32-6-4-26(36)22-30(32)38/h3-6,21-22,27-28H,7-20,23-24H2,1-2H3/t27-,28-/m1/s1.
What are the key properties of bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate?
bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate has a molecular weight of 780.57 g/mol, XLogP of 5.50, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(3R)-3-(2,4-dichlorophenoxy)-4-morpholin-4-ylbutyl]-methylamino] butanedioate is sourced from PubChem (CID 87840133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).