methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate

C18H29N3O4 — CID 109460186

IUPACmethyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C18H29N3O4/c1-5-19-18(20-13-14(2)17(22)24-4)21-15-8-6-9-16(12-15)25-11-7-10-23-3/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21)
InChIKeyCNGMVCRUFQYJDO-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.29
Rot. Bonds10

About methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate

methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate (PubChem CID 109460186) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
PubChem CID109460186
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Namemethyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C18H29N3O4/c1-5-19-18(20-13-14(2)17(22)24-4)21-15-8-6-9-16(12-15)25-11-7-10-23-3/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21)
InChIKeyCNGMVCRUFQYJDO-UHFFFAOYSA-N
XLogP2.29
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.29
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

1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462186
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462184
1-ethyl-2-(2-hydroxy-2-pyridin-4-ylethyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462177
1-ethyl-2-[2-hydroxy-2-(3-methylphenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460885
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460247
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220
methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460189

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate (CID 109460186) is methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate is CCN/C(=N\CC(C)C(=O)OC)Nc1cccc(OCCCOC)c1.
What is the InChIKey of methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate?
The InChIKey is CNGMVCRUFQYJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-5-19-18(20-13-14(2)17(22)24-4)21-15-8-6-9-16(12-15)25-11-7-10-23-3/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21).
What are the key properties of methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate?
methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate has a molecular weight of 351.45 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 109460186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).