methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide

C21H28IN3O2 — CID 111162310

IUPACmethyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCCCc1ccccc1.I
InChIInChI=1S/C21H27N3O2.HI/c1-3-22-21(23-15-7-10-17-8-5-4-6-9-17)24-16-18-11-13-19(14-12-18)20(25)26-2;/h4-6,8-9,11-14H,3,7,10,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyJXDJOPMFWPXOOA-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.78
Rot. Bonds8

About methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide

methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111162310) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID111162310
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Namemethyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCCCc1ccccc1.I
InChIInChI=1S/C21H27N3O2.HI/c1-3-22-21(23-15-7-10-17-8-5-4-6-9-17)24-16-18-11-13-19(14-12-18)20(25)26-2;/h4-6,8-9,11-14H,3,7,10,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyJXDJOPMFWPXOOA-UHFFFAOYSA-N
XLogP3.78
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198916
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199058
methyl 4-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162280
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
CID 111162442
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
methyl 5-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111198890
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide (CID 111162310) is methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)OC)cc1)NCCCc1ccccc1.I.
What is the InChIKey of methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is JXDJOPMFWPXOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-3-22-21(23-15-7-10-17-8-5-4-6-9-17)24-16-18-11-13-19(14-12-18)20(25)26-2;/h4-6,8-9,11-14H,3,7,10,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111162310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).