[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate

C33H33Cl2N3O4 — CID 70215448

IUPAC[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate
SMILESCCc1ccc(C(=O)N(COC(=O)c2c(Cl)ccc3cc(Cl)cnc23)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIInChI=1S/C33H33Cl2N3O4/c1-7-22-8-10-23(11-9-22)30(39)37(38(33(4,5)6)31(40)25-15-20(2)14-21(3)16-25)19-42-32(41)28-27(35)13-12-24-17-26(34)18-36-29(24)28/h8-18H,7,19H2,1-6H3
InChIKeyGVZHWTVUCZUFII-UHFFFAOYSA-N
MW606.55 g/mol
LogP7.83
Rot. Bonds6

About [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate

[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate (PubChem CID 70215448) has the molecular formula C33H33Cl2N3O4 and a molecular weight of 606.55 g/mol. Its IUPAC name is [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate.

Molecular Properties

Compound Name[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate
PubChem CID70215448
Molecular FormulaC33H33Cl2N3O4
Molecular Weight606.55 g/mol
Exact Mass605.18
IUPAC Name[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate
SMILESCCc1ccc(C(=O)N(COC(=O)c2c(Cl)ccc3cc(Cl)cnc23)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIInChI=1S/C33H33Cl2N3O4/c1-7-22-8-10-23(11-9-22)30(39)37(38(33(4,5)6)31(40)25-15-20(2)14-21(3)16-25)19-42-32(41)28-27(35)13-12-24-17-26(34)18-36-29(24)28/h8-18H,7,19H2,1-6H3
InChIKeyGVZHWTVUCZUFII-UHFFFAOYSA-N
XLogP7.83
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]acetate
CID 10646692
N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
CID 24971023
iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate
CID 70212681
3,7-dichloro-N-ethoxyquinoline-8-carboxamide
CID 15595572
methyl 7-chloro-3-methylquinoline-8-carboxylate
CID 21278643
3,7-dichloroquinoline-8-carboxylic acid;hydrochloride
CID 70394889
ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate
CID 86250782
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide;furan
CID 89310943
butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate
CID 11456184
7-chloro-3-methylquinoline-8-carboxylic acid;hydrochloride
CID 174825342
1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane
CID 145100287
3,7-dichloro-8-[(4-methylphenoxy)methyl]quinoline
CID 13090799

Frequently Asked Questions

What is the IUPAC name of [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate?
The IUPAC name of [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate (CID 70215448) is [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate.
What is the SMILES notation for [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate?
The canonical SMILES for [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate is CCc1ccc(C(=O)N(COC(=O)c2c(Cl)ccc3cc(Cl)cnc23)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1.
What is the InChIKey of [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate?
The InChIKey is GVZHWTVUCZUFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O4/c1-7-22-8-10-23(11-9-22)30(39)37(38(33(4,5)6)31(40)25-15-20(2)14-21(3)16-25)19-42-32(41)28-27(35)13-12-24-17-26(34)18-36-29(24)28/h8-18H,7,19H2,1-6H3.
What are the key properties of [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate?
[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate has a molecular weight of 606.55 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate is sourced from PubChem (CID 70215448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).