methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate

C21H27N3O3 — CID 111281989

IUPACmethyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(/NCCc1ccc(C(=O)OC)cc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H27N3O3/c1-22-21(24(2)15-18-7-5-6-8-19(18)26-3)23-14-13-16-9-11-17(12-10-16)20(25)27-4/h5-12H,13-15H2,1-4H3,(H,22,23)
InChIKeyFVZHQQKBBMDINX-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.73
Rot. Bonds7

About methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate

methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate (PubChem CID 111281989) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate
PubChem CID111281989
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(/NCCc1ccc(C(=O)OC)cc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H27N3O3/c1-22-21(24(2)15-18-7-5-6-8-19(18)26-3)23-14-13-16-9-11-17(12-10-16)20(25)27-4/h5-12H,13-15H2,1-4H3,(H,22,23)
InChIKeyFVZHQQKBBMDINX-UHFFFAOYSA-N
XLogP2.73
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(dimethylamino)phenyl]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282667
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119
methyl 4-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111285788
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111281123
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
3-[2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281190
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate (CID 111281989) is methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate is C/N=C(/NCCc1ccc(C(=O)OC)cc1)N(C)Cc1ccccc1OC.
What is the InChIKey of methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate?
The InChIKey is FVZHQQKBBMDINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-22-21(24(2)15-18-7-5-6-8-19(18)26-3)23-14-13-16-9-11-17(12-10-16)20(25)27-4/h5-12H,13-15H2,1-4H3,(H,22,23).
What are the key properties of methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate?
methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate has a molecular weight of 369.47 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate is sourced from PubChem (CID 111281989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).