methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate

C17H25N3O3 — CID 110955830

IUPACmethyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCCC1
InChIInChI=1S/C17H25N3O3/c1-4-18-17(20-9-5-6-10-20)19-12-13-7-8-15(22-2)14(11-13)16(21)23-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,18,19)
InChIKeyDEZLMLSBSUJXBW-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.04
Rot. Bonds5

About methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 110955830) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID110955830
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCCC1
InChIInChI=1S/C17H25N3O3/c1-4-18-17(20-9-5-6-10-20)19-12-13-7-8-15(22-2)14(11-13)16(21)23-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,18,19)
InChIKeyDEZLMLSBSUJXBW-UHFFFAOYSA-N
XLogP2.04
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.04
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

methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111145941
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109489588
N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110956087
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109377662
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849
methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254517

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate (CID 110955830) is methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCCC1.
What is the InChIKey of methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is DEZLMLSBSUJXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-18-17(20-9-5-6-10-20)19-12-13-7-8-15(22-2)14(11-13)16(21)23-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,18,19).
What are the key properties of methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 319.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 110955830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).