methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide

C19H32IN3O3 — CID 111665531

IUPACmethyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CCCCCC(=O)OC)NCCC(O)c1ccccc1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(21-14-9-5-8-12-18(24)25-2)22-15-13-17(23)16-10-6-4-7-11-16;/h4,6-7,10-11,17,23H,3,5,8-9,12-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyYLGMTCWPIUCJBC-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.02
Rot. Bonds11

About methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide

methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide (PubChem CID 111665531) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
PubChem CID111665531
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Namemethyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CCCCCC(=O)OC)NCCC(O)c1ccccc1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(21-14-9-5-8-12-18(24)25-2)22-15-13-17(23)16-10-6-4-7-11-16;/h4,6-7,10-11,17,23H,3,5,8-9,12-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyYLGMTCWPIUCJBC-UHFFFAOYSA-N
XLogP3.02
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
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'}

Analyze methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;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

methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665790
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111664909
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665241
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(N-methylanilino)butyl]guanidine
CID 111665076
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111665824
methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111403831
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide (CID 111665531) is methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide is CCN/C(=N\CCCCCC(=O)OC)NCCC(O)c1ccccc1.I.
What is the InChIKey of methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide?
The InChIKey is YLGMTCWPIUCJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-3-20-19(21-14-9-5-8-12-18(24)25-2)22-15-13-17(23)16-10-6-4-7-11-16;/h4,6-7,10-11,17,23H,3,5,8-9,12-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide?
methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111665531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).