tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate

C21H32ClN3O4 — CID 119039402

IUPACtert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CN(C)C(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C21H32ClN3O4/c1-13-9-16(18(28-6)10-15(13)22)24-19(26)12-25(5)17(14-7-8-14)11-23-20(27)29-21(2,3)4/h9-10,14,17H,7-8,11-12H2,1-6H3,(H,23,27)(H,24,26)
InChIKeyQPJJNNPUZFQNGN-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.83
Rot. Bonds8

About tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate

tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate (PubChem CID 119039402) has the molecular formula C21H32ClN3O4 and a molecular weight of 425.96 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate
PubChem CID119039402
Molecular FormulaC21H32ClN3O4
Molecular Weight425.96 g/mol
Exact Mass425.21
IUPAC Nametert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CN(C)C(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C21H32ClN3O4/c1-13-9-16(18(28-6)10-15(13)22)24-19(26)12-25(5)17(14-7-8-14)11-23-20(27)29-21(2,3)4/h9-10,14,17H,7-8,11-12H2,1-6H3,(H,23,27)(H,24,26)
InChIKeyQPJJNNPUZFQNGN-UHFFFAOYSA-N
XLogP3.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate with MolForge

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604853
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyclopropylpropanamide
CID 110428070
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 111496926
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 27202310
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[cyclopropyl(methylsulfonyl)amino]acetamide
CID 113148028
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 47205603
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
5-bromo-N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55883535
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-2-ethylbutanamide
CID 113001589
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 113160569
2-[acetyl-[3-(dimethylamino)propyl]amino]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 113160948
2-[acetyl(2-methylpropyl)amino]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 113158996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate (CID 119039402) is tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate is COc1cc(Cl)c(C)cc1NC(=O)CN(C)C(CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate?
The InChIKey is QPJJNNPUZFQNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O4/c1-13-9-16(18(28-6)10-15(13)22)24-19(26)12-25(5)17(14-7-8-14)11-23-20(27)29-21(2,3)4/h9-10,14,17H,7-8,11-12H2,1-6H3,(H,23,27)(H,24,26).
What are the key properties of tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate?
tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate has a molecular weight of 425.96 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-2-cyclopropylethyl]carbamate is sourced from PubChem (CID 119039402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).