methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide

C18H30IN3O3 — CID 111271258

IUPACmethyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C18H29N3O3.HI/c1-5-19-18(20-13-7-6-8-17(22)24-4)21(2)14-15-9-11-16(23-3)12-10-15;/h9-12H,5-8,13-14H2,1-4H3,(H,19,20);1H
InChIKeyNBVDVVQTTIAUAY-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.05
Rot. Bonds9

About methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide

methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide (PubChem CID 111271258) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
PubChem CID111271258
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Namemethyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C18H29N3O3.HI/c1-5-19-18(20-13-7-6-8-17(22)24-4)21(2)14-15-9-11-16(23-3)12-10-15;/h9-12H,5-8,13-14H2,1-4H3,(H,19,20);1H
InChIKeyNBVDVVQTTIAUAY-UHFFFAOYSA-N
XLogP3.05
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.05
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'}

Analyze methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

methyl 7-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]heptanoate;hydroiodide
CID 111271736
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate;hydroiodide
CID 111288874
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate
CID 111288875
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
N-cyclopropyl-4-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111271659
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
2-[4-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111271207

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide (CID 111271258) is methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide is CCN/C(=N\CCCCC(=O)OC)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide?
The InChIKey is NBVDVVQTTIAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-5-19-18(20-13-7-6-8-17(22)24-4)21(2)14-15-9-11-16(23-3)12-10-15;/h9-12H,5-8,13-14H2,1-4H3,(H,19,20);1H.
What are the key properties of methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111271258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).