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

C22H30ClIN4O2 — CID 111776197

IUPACN-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccccc1COc1ccccc1Cl.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-22(2,3)27-20(28)14-26-21(24-4)25-13-16-9-5-6-10-17(16)15-29-19-12-8-7-11-18(19)23;/h5-12H,13-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyULVKPIRACVYGRQ-UHFFFAOYSA-N
MW544.87 g/mol
LogP4.12
Rot. Bonds7

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

N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111776197) has the molecular formula C22H30ClIN4O2 and a molecular weight of 544.87 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111776197
Molecular FormulaC22H30ClIN4O2
Molecular Weight544.87 g/mol
Exact Mass544.11
IUPAC NameN-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccccc1COc1ccccc1Cl.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-22(2,3)27-20(28)14-26-21(24-4)25-13-16-9-5-6-10-17(16)15-29-19-12-8-7-11-18(19)23;/h5-12H,13-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyULVKPIRACVYGRQ-UHFFFAOYSA-N
XLogP4.12
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 54.12
H-Bond Donors ≤ 53
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-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
N-tert-butyl-2-[[N'-methyl-N-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385679
N-tert-butyl-2-[[N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384123
N-tert-butyl-2-[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385307
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776695
N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 75421235
2-amino-N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-2-methylpropanamide
CID 119333060
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111773935
N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111789602
N-tert-butyl-2-[[N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383857
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384110

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111776197) is N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccccc1COc1ccccc1Cl.I.
What is the InChIKey of N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is ULVKPIRACVYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2.HI/c1-22(2,3)27-20(28)14-26-21(24-4)25-13-16-9-5-6-10-17(16)15-29-19-12-8-7-11-18(19)23;/h5-12H,13-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 544.87 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111776197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).