propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

C16H26IN3O2 — CID 111243500

IUPACpropan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC(C)C)NCc1ccc(C)cc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-12(2)21-15(20)9-10-18-16(17-4)19-11-14-7-5-13(3)6-8-14;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyRNEZVSCXGGXCFZ-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.62
Rot. Bonds6

About propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide

propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111243500) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111243500
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Namepropan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC(C)C)NCc1ccc(C)cc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-12(2)21-15(20)9-10-18-16(17-4)19-11-14-7-5-13(3)6-8-14;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyRNEZVSCXGGXCFZ-UHFFFAOYSA-N
XLogP2.62
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.62
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

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CID 111410966
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CID 111648953
propan-2-yl 3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate
CID 111243605
methyl 6-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]hexanoate
CID 111245449
propan-2-yl 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111264555
propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111588963
methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111245474
propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111372404
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111244718
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
propan-2-yl 3-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111243500) is propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC(C)C)NCc1ccc(C)cc1.I.
What is the InChIKey of propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is RNEZVSCXGGXCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-12(2)21-15(20)9-10-18-16(17-4)19-11-14-7-5-13(3)6-8-14;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide?
propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.62, 6 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'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111243500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).