methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide

C17H26IN3O2 — CID 111867519

IUPACmethyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C17H25N3O2.HI/c1-3-18-17(20-12-14-4-5-14)19-11-10-13-6-8-15(9-7-13)16(21)22-2;/h6-9,14H,3-5,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyNJHWXTAWTGTHLV-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.60
Rot. Bonds7

About methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111867519) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
PubChem CID111867519
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC Namemethyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C17H25N3O2.HI/c1-3-18-17(20-12-14-4-5-14)19-11-10-13-6-8-15(9-7-13)16(21)22-2;/h6-9,14H,3-5,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyNJHWXTAWTGTHLV-UHFFFAOYSA-N
XLogP2.60
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-(cyclopropylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134664
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111192985
methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162310
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111868450
methyl 4-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111615237
3-[2-[[N-ethyl-N'-[(4-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668577
methyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111672333
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine
CID 111870615
4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111868815
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111867519) is methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide is CCN/C(=N\CC1CC1)NCCc1ccc(C(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The InChIKey is NJHWXTAWTGTHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c1-3-18-17(20-12-14-4-5-14)19-11-10-13-6-8-15(9-7-13)16(21)22-2;/h6-9,14H,3-5,10-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111867519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).