methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate

C19H29N3O3S — CID 111530379

IUPACmethyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NC1CCC(SC)C1
InChIInChI=1S/C19H29N3O3S/c1-5-20-19(22-14-7-8-15(11-14)26-4)21-12-13-6-9-17(24-2)16(10-13)18(23)25-3/h6,9-10,14-15H,5,7-8,11-12H2,1-4H3,(H2,20,21,22)
InChIKeyZOKQTLLJXIMIFL-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.82
Rot. Bonds7

About methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 111530379) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID111530379
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Namemethyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NC1CCC(SC)C1
InChIInChI=1S/C19H29N3O3S/c1-5-20-19(22-14-7-8-15(11-14)26-4)21-12-13-6-9-17(24-2)16(10-13)18(23)25-3/h6,9-10,14-15H,5,7-8,11-12H2,1-4H3,(H2,20,21,22)
InChIKeyZOKQTLLJXIMIFL-UHFFFAOYSA-N
XLogP2.82
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.82
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'}

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

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Related Compounds

1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
methyl 5-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111961773
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
methyl 5-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111318509
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111997294
methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111018211
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate (CID 111530379) is methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NC1CCC(SC)C1.
What is the InChIKey of methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is ZOKQTLLJXIMIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-5-20-19(22-14-7-8-15(11-14)26-4)21-12-13-6-9-17(24-2)16(10-13)18(23)25-3/h6,9-10,14-15H,5,7-8,11-12H2,1-4H3,(H2,20,21,22).
What are the key properties of methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 379.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111530379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).