N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C20H35IN4O2 — CID 111502668

IUPACN-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C20H34N4O2.HI/c1-8-21-19(24(7)14-18(25)23-20(4,5)6)22-13-16(3)26-17-11-9-10-15(2)12-17;/h9-12,16H,8,13-14H2,1-7H3,(H,21,22)(H,23,25);1H
InChIKeyZYDFPUVZHJFNRE-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.19
Rot. Bonds7

About N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111502668) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111502668
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C20H34N4O2.HI/c1-8-21-19(24(7)14-18(25)23-20(4,5)6)22-13-16(3)26-17-11-9-10-15(2)12-17;/h9-12,16H,8,13-14H2,1-7H3,(H,21,22)(H,23,25);1H
InChIKeyZYDFPUVZHJFNRE-UHFFFAOYSA-N
XLogP3.19
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide
CID 111378772
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111502662
N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111503564
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378831
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(2-methylpropoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378653
3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111685389
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111501475
2-[[[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501468
N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378837
N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111499721
N-tert-butyl-2-[[N-ethyl-N'-(2-naphthalen-1-ylethyl)carbamimidoyl]-methylamino]acetamide
CID 111378678

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111502668) is N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is ZYDFPUVZHJFNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-8-21-19(24(7)14-18(25)23-20(4,5)6)22-13-16(3)26-17-11-9-10-15(2)12-17;/h9-12,16H,8,13-14H2,1-7H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111502668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).