N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide

C23H37IN6O2 — CID 111866901

IUPACN-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
SMILESCc1[nH]ncc1CCCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C23H36N6O2.HI/c1-16(2)31-20-11-9-19(10-12-20)27-22(25-15-21(30)28-23(4,5)6)24-13-7-8-18-14-26-29-17(18)3;/h9-12,14,16H,7-8,13,15H2,1-6H3,(H,26,29)(H,28,30)(H2,24,25,27);1H
InChIKeyKLZXPNXRDGOQIR-UHFFFAOYSA-N
MW556.49 g/mol
LogP4.03
Rot. Bonds9

About N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111866901) has the molecular formula C23H37IN6O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
PubChem CID111866901
Molecular FormulaC23H37IN6O2
Molecular Weight556.49 g/mol
Exact Mass556.20
IUPAC NameN-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
SMILESCc1[nH]ncc1CCCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C23H36N6O2.HI/c1-16(2)31-20-11-9-19(10-12-20)27-22(25-15-21(30)28-23(4,5)6)24-13-7-8-18-14-26-29-17(18)3;/h9-12,14,16H,7-8,13,15H2,1-6H3,(H,26,29)(H,28,30)(H2,24,25,27);1H
InChIKeyKLZXPNXRDGOQIR-UHFFFAOYSA-N
XLogP4.03
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964
N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866939
N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111867051
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-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
N-tert-butyl-2-[[[(3-methylthiophen-2-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866726
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
N-tert-butyl-2-[[(2-morpholin-4-ylpropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111860289
N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111866999
N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866817

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide (CID 111866901) is N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide is Cc1[nH]ncc1CCCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is KLZXPNXRDGOQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2.HI/c1-16(2)31-20-11-9-19(10-12-20)27-22(25-15-21(30)28-23(4,5)6)24-13-7-8-18-14-26-29-17(18)3;/h9-12,14,16H,7-8,13,15H2,1-6H3,(H,26,29)(H,28,30)(H2,24,25,27);1H.
What are the key properties of N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111866901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).