benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide

C16H26IN3O2 — CID 110028931

IUPACbenzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
SMILESCCC/N=C(\N)NCCCCC(=O)OCc1ccccc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-2-11-18-16(17)19-12-7-6-10-15(20)21-13-14-8-4-3-5-9-14;/h3-5,8-9H,2,6-7,10-13H2,1H3,(H3,17,18,19);1H
InChIKeyWVTYHPFTIWQDAG-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.83
Rot. Bonds9

About benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide

benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide (PubChem CID 110028931) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namebenzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
PubChem CID110028931
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Namebenzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
SMILESCCC/N=C(\N)NCCCCC(=O)OCc1ccccc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-2-11-18-16(17)19-12-7-6-10-15(20)21-13-14-8-4-3-5-9-14;/h3-5,8-9H,2,6-7,10-13H2,1H3,(H3,17,18,19);1H
InChIKeyWVTYHPFTIWQDAG-UHFFFAOYSA-N
XLogP2.83
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.83
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

benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 110028921
5-[(N'-propylcarbamimidoyl)amino]pentanoic acid
CID 163528176
benzyl heptadecanoate
CID 522569
1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018541
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028777
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
benzyl 11-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]undecanoate
CID 176610533
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
CID 111807841

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide?
The IUPAC name of benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide (CID 110028931) is benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide.
What is the SMILES notation for benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide?
The canonical SMILES for benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide is CCC/N=C(\N)NCCCCC(=O)OCc1ccccc1.I.
What is the InChIKey of benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide?
The InChIKey is WVTYHPFTIWQDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-2-11-18-16(17)19-12-7-6-10-15(20)21-13-14-8-4-3-5-9-14;/h3-5,8-9H,2,6-7,10-13H2,1H3,(H3,17,18,19);1H.
What are the key properties of benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide?
benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide is sourced from PubChem (CID 110028931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).