methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate

C23H27N5O2 — CID 111864080

IUPACmethyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H27N5O2/c1-24-23(25-15-12-18-4-8-20(9-5-18)22(29)30-2)26-16-13-19-6-10-21(11-7-19)28-17-3-14-27-28/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeySEPWJRJTMDRYGR-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.61
Rot. Bonds8

About methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate

methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate (PubChem CID 111864080) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
PubChem CID111864080
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Namemethyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H27N5O2/c1-24-23(25-15-12-18-4-8-20(9-5-18)22(29)30-2)26-16-13-19-6-10-21(11-7-19)28-17-3-14-27-28/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeySEPWJRJTMDRYGR-UHFFFAOYSA-N
XLogP2.61
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111863419
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111863731
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111339674
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111863945
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530990
4-(methoxymethyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 26081638
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111651268

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate (CID 111864080) is methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate is C/N=C(\NCCc1ccc(C(=O)OC)cc1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate?
The InChIKey is SEPWJRJTMDRYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-24-23(25-15-12-18-4-8-20(9-5-18)22(29)30-2)26-16-13-19-6-10-21(11-7-19)28-17-3-14-27-28/h3-11,14,17H,12-13,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate?
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate has a molecular weight of 405.50 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate is sourced from PubChem (CID 111864080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).