iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate

C24H29IN2O4 — CID 70212681

IUPACiodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate
SMILESCCc1ccc(C(=O)N(C(=O)c2cc(C)cc(C)c2)N(C(=O)OCI)C(C)(C)C)cc1
InChIInChI=1S/C24H29IN2O4/c1-7-18-8-10-19(11-9-18)21(28)26(27(24(4,5)6)23(30)31-15-25)22(29)20-13-16(2)12-17(3)14-20/h8-14H,7,15H2,1-6H3
InChIKeyNTNKLWJIQISHRW-UHFFFAOYSA-N
MW536.41 g/mol
LogP5.69
Rot. Bonds4

About iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate

iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate (PubChem CID 70212681) has the molecular formula C24H29IN2O4 and a molecular weight of 536.41 g/mol. Its IUPAC name is iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate.

Molecular Properties

Compound Nameiodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate
PubChem CID70212681
Molecular FormulaC24H29IN2O4
Molecular Weight536.41 g/mol
Exact Mass536.12
IUPAC Nameiodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate
SMILESCCc1ccc(C(=O)N(C(=O)c2cc(C)cc(C)c2)N(C(=O)OCI)C(C)(C)C)cc1
InChIInChI=1S/C24H29IN2O4/c1-7-18-8-10-19(11-9-18)21(28)26(27(24(4,5)6)23(30)31-15-25)22(29)20-13-16(2)12-17(3)14-20/h8-14H,7,15H2,1-6H3
InChIKeyNTNKLWJIQISHRW-UHFFFAOYSA-N
XLogP5.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]acetate
CID 10646692
butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate
CID 11456184
N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
CID 24971023
iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate
CID 70215513
[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate
CID 70215448
N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
CID 70240593
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide;furan
CID 89310943
ethyl 2-[ethyl-(4-ethylbenzoyl)amino]acetate
CID 54900748
3-(4-ethylphenoxy)carbonyl-5-methylbenzoic acid
CID 174277093
N-(4-amino-2,2-dimethylbutyl)-4-ethylbenzamide
CID 114148877
[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate
CID 70214688
4-ethylbenzoyl iodide
CID 89147367

Frequently Asked Questions

What is the IUPAC name of iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate?
The IUPAC name of iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate (CID 70212681) is iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate.
What is the SMILES notation for iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate?
The canonical SMILES for iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate is CCc1ccc(C(=O)N(C(=O)c2cc(C)cc(C)c2)N(C(=O)OCI)C(C)(C)C)cc1.
What is the InChIKey of iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate?
The InChIKey is NTNKLWJIQISHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN2O4/c1-7-18-8-10-19(11-9-18)21(28)26(27(24(4,5)6)23(30)31-15-25)22(29)20-13-16(2)12-17(3)14-20/h8-14H,7,15H2,1-6H3.
What are the key properties of iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate?
iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate has a molecular weight of 536.41 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate is sourced from PubChem (CID 70212681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).