N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide

C21H33IN6O3 — CID 111866939

IUPACN-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
SMILESCc1noc(CCN/C(=N\CC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)n1.I
InChIInChI=1S/C21H32N6O3.HI/c1-14(2)29-17-9-7-16(8-10-17)25-20(23-13-18(28)26-21(4,5)6)22-12-11-19-24-15(3)27-30-19;/h7-10,14H,11-13H2,1-6H3,(H,26,28)(H2,22,23,25);1H
InChIKeyNLJVYAHUXRCUMA-UHFFFAOYSA-N
MW544.44 g/mol
LogP3.30
Rot. Bonds8

About N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111866939) has the molecular formula C21H33IN6O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
PubChem CID111866939
Molecular FormulaC21H33IN6O3
Molecular Weight544.44 g/mol
Exact Mass544.17
IUPAC NameN-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
SMILESCc1noc(CCN/C(=N\CC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)n1.I
InChIInChI=1S/C21H32N6O3.HI/c1-14(2)29-17-9-7-16(8-10-17)25-20(23-13-18(28)26-21(4,5)6)22-12-11-19-24-15(3)27-30-19;/h7-10,14H,11-13H2,1-6H3,(H,26,28)(H2,22,23,25);1H
InChIKeyNLJVYAHUXRCUMA-UHFFFAOYSA-N
XLogP3.30
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111875539
N-tert-butyl-2-[[ethylamino-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methylidene]amino]acetamide
CID 111384789
N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866901
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964
N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111867094
N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111867051
N-tert-butyl-2-[[[(3-methylthiophen-2-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866726
N-tert-butyl-2-[[(2-morpholin-4-ylpropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111860289
N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866846
N-tert-butyl-2-[[[2-[cyclopropyl(methyl)amino]propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866899

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide (CID 111866939) is N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide is Cc1noc(CCN/C(=N\CC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)n1.I.
What is the InChIKey of N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is NLJVYAHUXRCUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3.HI/c1-14(2)29-17-9-7-16(8-10-17)25-20(23-13-18(28)26-21(4,5)6)22-12-11-19-24-15(3)27-30-19;/h7-10,14H,11-13H2,1-6H3,(H,26,28)(H2,22,23,25);1H.
What are the key properties of N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111866939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).