methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C19H30IN3O3 — CID 109497423

IUPACmethyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1ccc(C(=O)OC)c(OC)c1)NCC.I
InChIInChI=1S/C19H29N3O3.HI/c1-6-8-9-12-22(3)19(20-7-2)21-14-15-10-11-16(18(23)25-5)17(13-15)24-4;/h6,10-11,13H,1,7-9,12,14H2,2-5H3,(H,20,21);1H
InChIKeyGNZTVGMFIFPZHS-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.46
Rot. Bonds9

About methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 109497423) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID109497423
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Namemethyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1ccc(C(=O)OC)c(OC)c1)NCC.I
InChIInChI=1S/C19H29N3O3.HI/c1-6-8-9-12-22(3)19(20-7-2)21-14-15-10-11-16(18(23)25-5)17(13-15)24-4;/h6,10-11,13H,1,7-9,12,14H2,2-5H3,(H,20,21);1H
InChIKeyGNZTVGMFIFPZHS-UHFFFAOYSA-N
XLogP3.46
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498863
3-ethyl-1-hept-6-enyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 109483998
3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499082
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938
N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109499256
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
5-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109498764
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043864
3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 109497423) is methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is C=CCCCN(C)/C(=N/Cc1ccc(C(=O)OC)c(OC)c1)NCC.I.
What is the InChIKey of methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is GNZTVGMFIFPZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-6-8-9-12-22(3)19(20-7-2)21-14-15-10-11-16(18(23)25-5)17(13-15)24-4;/h6,10-11,13H,1,7-9,12,14H2,2-5H3,(H,20,21);1H.
What are the key properties of methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 109497423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).