methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

C20H24FN3O3 — CID 111230247

IUPACmethyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C20H24FN3O3/c1-22-20(23-11-10-14-4-7-16(21)8-5-14)24-13-15-6-9-18(26-2)17(12-15)19(25)27-3/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,24)
InChIKeyKRGRPDUOCVVFJX-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.53
Rot. Bonds7

About methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 111230247) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
PubChem CID111230247
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Namemethyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C20H24FN3O3/c1-22-20(23-11-10-14-4-7-16(21)8-5-14)24-13-15-6-9-18(26-2)17(12-15)19(25)27-3/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,24)
InChIKeyKRGRPDUOCVVFJX-UHFFFAOYSA-N
XLogP2.53
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.53
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'}

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Related Compounds

methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
methyl 5-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111902120
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111882516
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111162082
methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111193715
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 2-methoxy-5-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzoate;hydroiodide
CID 110981218

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (CID 111230247) is methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is C/N=C(\NCCc1ccc(F)cc1)NCc1ccc(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is KRGRPDUOCVVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-22-20(23-11-10-14-4-7-16(21)8-5-14)24-13-15-6-9-18(26-2)17(12-15)19(25)27-3/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,24).
What are the key properties of methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 373.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111230247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).