N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C18H31IN4O3 — CID 111382733

IUPACN-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(OCCOC)c1.I
InChIInChI=1S/C18H30N4O3.HI/c1-18(2,3)22-16(23)13-21-17(19-4)20-12-14-7-6-8-15(11-14)25-10-9-24-5;/h6-8,11H,9-10,12-13H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyGHAXTDOFBKKVJE-UHFFFAOYSA-N
MW478.38 g/mol
LogP1.91
Rot. Bonds8

About N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111382733) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111382733
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC NameN-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(OCCOC)c1.I
InChIInChI=1S/C18H30N4O3.HI/c1-18(2,3)22-16(23)13-21-17(19-4)20-12-14-7-6-8-15(11-14)25-10-9-24-5;/h6-8,11H,9-10,12-13H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyGHAXTDOFBKKVJE-UHFFFAOYSA-N
XLogP1.91
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 51.91
H-Bond Donors ≤ 53
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-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
1-[(3-chlorophenyl)methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111176660
N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111249252
N-[2-[[3-(2-methoxyethoxy)phenyl]methylamino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 86829840
N-tert-butyl-2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383170
N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384912
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383745
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385412
N-tert-butyl-2-[[N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384033

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111382733) is N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(OCCOC)c1.I.
What is the InChIKey of N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is GHAXTDOFBKKVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.HI/c1-18(2,3)22-16(23)13-21-17(19-4)20-12-14-7-6-8-15(11-14)25-10-9-24-5;/h6-8,11H,9-10,12-13H2,1-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111382733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).