methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate

C19H27N5O2 — CID 111903911

IUPACmethyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate
SMILESCCN/C(=N\CCCn1cccn1)NCCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H27N5O2/c1-3-20-19(21-11-4-14-24-15-5-12-23-24)22-13-10-16-6-8-17(9-7-16)18(25)26-2/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyCROVBPXOEZKNEI-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.86
Rot. Bonds9

About methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate

methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate (PubChem CID 111903911) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate
PubChem CID111903911
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Namemethyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate
SMILESCCN/C(=N\CCCn1cccn1)NCCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H27N5O2/c1-3-20-19(21-11-4-14-24-15-5-12-23-24)22-13-10-16-6-8-17(9-7-16)18(25)26-2/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyCROVBPXOEZKNEI-UHFFFAOYSA-N
XLogP1.86
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111906029
methyl 4-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzoate
CID 111279541
1-ethyl-3-(2-naphthalen-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905579
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111192985
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905212
N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111904447
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863997
methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111905243
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111694041

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate (CID 111903911) is methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate is CCN/C(=N\CCCn1cccn1)NCCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate?
The InChIKey is CROVBPXOEZKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-3-20-19(21-11-4-14-24-15-5-12-23-24)22-13-10-16-6-8-17(9-7-16)18(25)26-2/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H2,20,21,22).
What are the key properties of methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate?
methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate has a molecular weight of 357.46 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate is sourced from PubChem (CID 111903911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).