propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

C18H30IN3O2 — CID 111648953

IUPACpropan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C18H29N3O2.HI/c1-13(2)23-17(22)7-9-21-18(19-5)20-8-6-16-11-14(3)10-15(4)12-16;/h10-13H,6-9H2,1-5H3,(H2,19,20,21);1H
InChIKeyNHMFPTKNNKDZDK-UHFFFAOYSA-N
MW447.36 g/mol
LogP2.97
Rot. Bonds7

About propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111648953) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111648953
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Namepropan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C18H29N3O2.HI/c1-13(2)23-17(22)7-9-21-18(19-5)20-8-6-16-11-14(3)10-15(4)12-16;/h10-13H,6-9H2,1-5H3,(H2,19,20,21);1H
InChIKeyNHMFPTKNNKDZDK-UHFFFAOYSA-N
XLogP2.97
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.97
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

propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111588963
propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111243500
3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111649079
propan-2-yl 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111562766
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111372404
N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111648629
propan-2-yl 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propanoate;hydroiodide
CID 110944771
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
1-[3-(dimethylamino)propyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111649259
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111649066
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111649380

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111648953) is propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC(C)C)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is NHMFPTKNNKDZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-13(2)23-17(22)7-9-21-18(19-5)20-8-6-16-11-14(3)10-15(4)12-16;/h10-13H,6-9H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111648953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).