2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide

C18H31IN4O3 — CID 110964136

IUPAC2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(CN/C(=N/C)NC(C)(C)C)cc1OC.I
InChIInChI=1S/C18H30N4O3.HI/c1-7-20-16(23)12-25-14-9-8-13(10-15(14)24-6)11-21-17(19-5)22-18(2,3)4;/h8-10H,7,11-12H2,1-6H3,(H,20,23)(H2,19,21,22);1H
InChIKeyGVIAEIQUIORIJH-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.29
Rot. Bonds7

About 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide

2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide (PubChem CID 110964136) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
PubChem CID110964136
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC Name2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(CN/C(=N/C)NC(C)(C)C)cc1OC.I
InChIInChI=1S/C18H30N4O3.HI/c1-7-20-16(23)12-25-14-9-8-13(10-15(14)24-6)11-21-17(19-5)22-18(2,3)4;/h8-10H,7,11-12H2,1-6H3,(H,20,23)(H2,19,21,22);1H
InChIKeyGVIAEIQUIORIJH-UHFFFAOYSA-N
XLogP2.29
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.29
H-Bond Donors ≤ 53
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-ethyl-2-[4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111877486
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359309
N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111893626
N-ethyl-2-[4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 109470800
2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111883005
N-tert-butyl-2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383155
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139
N-tert-butyl-2-[[N-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111786645
N-tert-butyl-2-[[N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384033
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
2-[4-[[(1-tert-butyl-1,2,4-triazol-3-yl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 75478394

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide (CID 110964136) is 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide is CCNC(=O)COc1ccc(CN/C(=N/C)NC(C)(C)C)cc1OC.I.
What is the InChIKey of 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The InChIKey is GVIAEIQUIORIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.HI/c1-7-20-16(23)12-25-14-9-8-13(10-15(14)24-6)11-21-17(19-5)22-18(2,3)4;/h8-10H,7,11-12H2,1-6H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 110964136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).