methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate

C18H20ClN3O2 — CID 111162309

IUPACmethyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(C(=O)OC)cc1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-20-18(22-12-14-4-3-5-16(19)10-14)21-11-13-6-8-15(9-7-13)17(23)24-2/h3-10H,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyUBBJLCQLEHFHBC-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.99
Rot. Bonds5

About methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate

methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate (PubChem CID 111162309) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
PubChem CID111162309
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Namemethyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(C(=O)OC)cc1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O2/c1-20-18(22-12-14-4-3-5-16(19)10-14)21-11-13-6-8-15(9-7-13)17(23)24-2/h3-10H,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyUBBJLCQLEHFHBC-UHFFFAOYSA-N
XLogP2.99
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate with MolForge

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176994
4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111176187
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
1-[(3-chlorophenyl)methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111176660
methyl 4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162312
methyl 4-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]benzoate
CID 7688183
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
methyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111628427
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357889
N-[(3-chlorophenyl)methyl]-4-(methoxymethyl)benzamide
CID 51176578
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate (CID 111162309) is methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate is C/N=C(/NCc1ccc(C(=O)OC)cc1)NCc1cccc(Cl)c1.
What is the InChIKey of methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The InChIKey is UBBJLCQLEHFHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-20-18(22-12-14-4-3-5-16(19)10-14)21-11-13-6-8-15(9-7-13)17(23)24-2/h3-10H,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate?
methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate has a molecular weight of 345.83 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111162309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).