methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide

C21H34IN3O3 — CID 111556753

IUPACmethyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCCCCCC(=O)OC.I
InChIInChI=1S/C21H33N3O3.HI/c1-4-16-27-19-13-10-9-12-18(19)17-24-21(22-5-2)23-15-11-7-6-8-14-20(25)26-3;/h4,9-10,12-13H,1,5-8,11,14-17H2,2-3H3,(H2,22,23,24);1H
InChIKeyNVZLMGSLAIXWLH-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.05
Rot. Bonds13

About methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide

methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111556753) has the molecular formula C21H34IN3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111556753
Molecular FormulaC21H34IN3O3
Molecular Weight503.43 g/mol
Exact Mass503.16
IUPAC Namemethyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCCCCCC(=O)OC.I
InChIInChI=1S/C21H33N3O3.HI/c1-4-16-27-19-13-10-9-12-18(19)17-24-21(22-5-2)23-15-11-7-6-8-14-20(25)26-3;/h4,9-10,12-13H,1,5-8,11,14-17H2,2-3H3,(H2,22,23,24);1H
InChIKeyNVZLMGSLAIXWLH-UHFFFAOYSA-N
XLogP4.05
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680
3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111556745
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556981
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983062
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983168
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111555286
methyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851222

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide (CID 111556753) is methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCCCCCC(=O)OC.I.
What is the InChIKey of methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is NVZLMGSLAIXWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.HI/c1-4-16-27-19-13-10-9-12-18(19)17-24-21(22-5-2)23-15-11-7-6-8-14-20(25)26-3;/h4,9-10,12-13H,1,5-8,11,14-17H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111556753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).