N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate

C45H55Cl4N3O10 — CID 157202413

IUPACN,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate
SMILESCN(C)C(OC(C)(C)C)OC(C)(C)C.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(OC(C)(C)C)c(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2NO4.C15H11Cl2NO4.C11H25NO2/c1-19(2,3)26-16-14(20)9-12(10-15(16)21)17(23)22-13-7-5-11(6-8-13)18(24)25-4;1-22-15(21)8-2-4-10(5-3-8)18-14(20)9-6-11(16)13(19)12(17)7-9;1-10(2,3)13-9(12(7)8)14-11(4,5)6/h5-10H,1-4H3,(H,22,23);2-7,19H,1H3,(H,18,20);9H,1-8H3
InChIKeyAQYJGVYEYFOKJG-UHFFFAOYSA-N
MW939.76 g/mol
LogP11.41
Rot. Bonds10

About N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate

N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate (PubChem CID 157202413) has the molecular formula C45H55Cl4N3O10 and a molecular weight of 939.76 g/mol. Its IUPAC name is N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate.

Molecular Properties

Compound NameN,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate
PubChem CID157202413
Molecular FormulaC45H55Cl4N3O10
Molecular Weight939.76 g/mol
Exact Mass937.26
IUPAC NameN,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate
SMILESCN(C)C(OC(C)(C)C)OC(C)(C)C.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(OC(C)(C)C)c(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2NO4.C15H11Cl2NO4.C11H25NO2/c1-19(2,3)26-16-14(20)9-12(10-15(16)21)17(23)22-13-7-5-11(6-8-13)18(24)25-4;1-22-15(21)8-2-4-10(5-3-8)18-14(20)9-6-11(16)13(19)12(17)7-9;1-10(2,3)13-9(12(7)8)14-11(4,5)6/h5-10H,1-4H3,(H,22,23);2-7,19H,1H3,(H,18,20);9H,1-8H3
InChIKeyAQYJGVYEYFOKJG-UHFFFAOYSA-N
XLogP11.41
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.76
LogP ≤ 511.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[3-chloro-4-hydroxy-5-(trifluoromethyl)benzoyl]amino]benzoate
CID 67041697
propan-2-yl 4-[(3,5-dichloro-4-methoxybenzoyl)amino]benzoate
CID 17050218
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
N-(4-butan-2-ylphenyl)-3,5-dichloro-4-hydroxybenzamide
CID 4850845
3-chloro-4,5-dimethoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679409
N-(4-tert-butylphenyl)-3-chloro-4,5-dimethoxybenzamide
CID 7913840
methyl 4-[(3-hydroxy-5-methylbenzoyl)amino]benzoate
CID 176550811
N-[4-(carbamoylamino)phenyl]-3,5-dichloro-4-methoxybenzamide
CID 33153788
ethyl 4-[(3-chloro-4,5-dimethoxybenzoyl)amino]benzoate
CID 26253075
3-chloro-N-(3,5-dichloro-4-hydroxyphenyl)-4-methoxybenzamide
CID 2994955

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate?
The IUPAC name of N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate (CID 157202413) is N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate.
What is the SMILES notation for N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate?
The canonical SMILES for N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate is CN(C)C(OC(C)(C)C)OC(C)(C)C.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)cc1.COC(=O)c1ccc(NC(=O)c2cc(Cl)c(OC(C)(C)C)c(Cl)c2)cc1.
What is the InChIKey of N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate?
The InChIKey is AQYJGVYEYFOKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4.C15H11Cl2NO4.C11H25NO2/c1-19(2,3)26-16-14(20)9-12(10-15(16)21)17(23)22-13-7-5-11(6-8-13)18(24)25-4;1-22-15(21)8-2-4-10(5-3-8)18-14(20)9-6-11(16)13(19)12(17)7-9;1-10(2,3)13-9(12(7)8)14-11(4,5)6/h5-10H,1-4H3,(H,22,23);2-7,19H,1H3,(H,18,20);9H,1-8H3.
What are the key properties of N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate?
N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate has a molecular weight of 939.76 g/mol, XLogP of 11.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]methanamine;methyl 4-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzoate;methyl 4-[[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzoate is sourced from PubChem (CID 157202413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).