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

C20H35IN4O3 — CID 111503564

IUPACN-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-8-21-19(24(6)14-18(25)23-20(3,4)5)22-13-15(2)27-17-12-10-9-11-16(17)26-7;/h9-12,15H,8,13-14H2,1-7H3,(H,21,22)(H,23,25);1H
InChIKeyLBJMYPSHPGYAEI-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.89
Rot. Bonds8

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

N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111503564) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111503564
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-8-21-19(24(6)14-18(25)23-20(3,4)5)22-13-15(2)27-17-12-10-9-11-16(17)26-7;/h9-12,15H,8,13-14H2,1-7H3,(H,21,22)(H,23,25);1H
InChIKeyLBJMYPSHPGYAEI-UHFFFAOYSA-N
XLogP2.89
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111502668
3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422471
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-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
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111501475
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-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378837
N-tert-butyl-2-[[N-ethyl-N'-(2-naphthalen-1-ylethyl)carbamimidoyl]-methylamino]acetamide
CID 111378678
1-[2-(diethylamino)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682543
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111503564) is N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is LBJMYPSHPGYAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-8-21-19(24(6)14-18(25)23-20(3,4)5)22-13-15(2)27-17-12-10-9-11-16(17)26-7;/h9-12,15H,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-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111503564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).