benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide

C21H28IN3O2 — CID 110028921

IUPACbenzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCCCC(=O)OCc2ccccc2)c1.I
InChIInChI=1S/C21H27N3O2.HI/c1-2-17-11-8-12-19(15-17)24-21(22)23-14-7-6-13-20(25)26-16-18-9-4-3-5-10-18;/h3-5,8-12,15H,2,6-7,13-14,16H2,1H3,(H3,22,23,24);1H
InChIKeyDNXYTNMFBSBBSB-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.51
Rot. Bonds9

About benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide

benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide (PubChem CID 110028921) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namebenzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
PubChem CID110028921
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Namebenzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCCCC(=O)OCc2ccccc2)c1.I
InChIInChI=1S/C21H27N3O2.HI/c1-2-17-11-8-12-19(15-17)24-21(22)23-14-7-6-13-20(25)26-16-18-9-4-3-5-10-18;/h3-5,8-12,15H,2,6-7,13-14,16H2,1H3,(H3,22,23,24);1H
InChIKeyDNXYTNMFBSBBSB-UHFFFAOYSA-N
XLogP4.51
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.51
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 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028931
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
CID 111810636
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
CID 110029222
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
2-(3-cyclopentyloxypropyl)-1-(3-ethylphenyl)guanidine
CID 111090001
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide (CID 110028921) is benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide is CCc1cccc(N/C(N)=N/CCCCC(=O)OCc2ccccc2)c1.I.
What is the InChIKey of benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide?
The InChIKey is DNXYTNMFBSBBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-2-17-11-8-12-19(15-17)24-21(22)23-14-7-6-13-20(25)26-16-18-9-4-3-5-10-18;/h3-5,8-12,15H,2,6-7,13-14,16H2,1H3,(H3,22,23,24);1H.
What are the key properties of benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide?
benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 110028921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).