N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

C39H41Cl3N4O6 — CID 166691986

IUPACN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C22H24ClN3O3.C17H17Cl2NO3/c1-6-19(27)26(16-11-12-18(29-5)17(23)13-16)20(21(28)25-22(2,3)4)14-7-9-15(24)10-8-14;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h1,7-13,20H,24H2,2-5H3,(H,25,28);4-9,20H,3,10H2,1-2H3
InChIKeyRWPOBCXKHNSJHB-UHFFFAOYSA-N
MW768.14 g/mol
LogP8.75
Rot. Bonds11

About N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (PubChem CID 166691986) has the molecular formula C39H41Cl3N4O6 and a molecular weight of 768.14 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
PubChem CID166691986
Molecular FormulaC39H41Cl3N4O6
Molecular Weight768.14 g/mol
Exact Mass766.21
IUPAC NameN-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESC#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C22H24ClN3O3.C17H17Cl2NO3/c1-6-19(27)26(16-11-12-18(29-5)17(23)13-16)20(21(28)25-22(2,3)4)14-7-9-15(24)10-8-14;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h1,7-13,20H,24H2,2-5H3,(H,25,28);4-9,20H,3,10H2,1-2H3
InChIKeyRWPOBCXKHNSJHB-UHFFFAOYSA-N
XLogP8.75
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.14
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
CID 67561255
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
CID 70153226
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate
CID 66619944
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
CID 70287777
CID 70287777
3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 135371636
N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
CID 166741876
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl 5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 67132573
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The IUPAC name of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (CID 166691986) is N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.
What is the SMILES notation for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The canonical SMILES for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NC(C)(C)C)c1ccc(N)cc1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.
What is the InChIKey of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The InChIKey is RWPOBCXKHNSJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3.C17H17Cl2NO3/c1-6-19(27)26(16-11-12-18(29-5)17(23)13-16)20(21(28)25-22(2,3)4)14-7-9-15(24)10-8-14;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h1,7-13,20H,24H2,2-5H3,(H,25,28);4-9,20H,3,10H2,1-2H3.
What are the key properties of N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate has a molecular weight of 768.14 g/mol, XLogP of 8.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is sourced from PubChem (CID 166691986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).