methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate

C19H27N5O3 — CID 111905243

IUPACmethyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCCn1cccn1
InChIInChI=1S/C19H27N5O3/c1-4-20-19(21-9-5-11-24-12-6-10-23-24)22-14-15-7-8-17(26-2)16(13-15)18(25)27-3/h6-8,10,12-13H,4-5,9,11,14H2,1-3H3,(H2,20,21,22)
InChIKeyFORYUZVLMWAIAS-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.82
Rot. Bonds9

About methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 111905243) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID111905243
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Namemethyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCCn1cccn1
InChIInChI=1S/C19H27N5O3/c1-4-20-19(21-9-5-11-24-12-6-10-23-24)22-14-15-7-8-17(26-2)16(13-15)18(25)27-3/h6-8,10,12-13H,4-5,9,11,14H2,1-3H3,(H2,20,21,22)
InChIKeyFORYUZVLMWAIAS-UHFFFAOYSA-N
XLogP1.82
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111202759
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905605
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905985
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904505
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111130402
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111942811
methyl 5-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111942810
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904817
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111875711

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate (CID 111905243) is methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCCCn1cccn1.
What is the InChIKey of methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is FORYUZVLMWAIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-4-20-19(21-9-5-11-24-12-6-10-23-24)22-14-15-7-8-17(26-2)16(13-15)18(25)27-3/h6-8,10,12-13H,4-5,9,11,14H2,1-3H3,(H2,20,21,22).
What are the key properties of methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 373.46 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111905243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).