methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide

C21H27IN4O3 — CID 111162426

IUPACmethyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCOC(=O)c1ccc(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1.I
InChIInChI=1S/C21H26N4O3.HI/c1-25(2)19(26)15-24-21(22-13-16-7-5-4-6-8-16)23-14-17-9-11-18(12-10-17)20(27)28-3;/h4-12H,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyFGWGEXPBTUOSQD-UHFFFAOYSA-N
MW510.38 g/mol
LogP2.41
Rot. Bonds7

About methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide

methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111162426) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111162426
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC Namemethyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESCOC(=O)c1ccc(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1.I
InChIInChI=1S/C21H26N4O3.HI/c1-25(2)19(26)15-24-21(22-13-16-7-5-4-6-8-16)23-14-17-9-11-18(12-10-17)20(27)28-3;/h4-12H,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyFGWGEXPBTUOSQD-UHFFFAOYSA-N
XLogP2.41
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 52.41
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

methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111162340
2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364679
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035128
methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate
CID 111860555
2-[[N'-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769992
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(2-methylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111777858
2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753726
2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364252

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111162426) is methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is COC(=O)c1ccc(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)cc1.I.
What is the InChIKey of methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is FGWGEXPBTUOSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.HI/c1-25(2)19(26)15-24-21(22-13-16-7-5-4-6-8-16)23-14-17-9-11-18(12-10-17)20(27)28-3;/h4-12H,13-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111162426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).