N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

C22H30ClIN4O2 — CID 111665109

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(O)c1ccccc1)NCCC(=O)Nc1ccc(C)cc1Cl.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-3-24-22(25-13-11-20(28)17-7-5-4-6-8-17)26-14-12-21(29)27-19-10-9-16(2)15-18(19)23;/h4-10,15,20,28H,3,11-14H2,1-2H3,(H,27,29)(H2,24,25,26);1H
InChIKeyLUPWBJGGIGLONJ-UHFFFAOYSA-N
MW544.87 g/mol
LogP4.27
Rot. Bonds9

About N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111665109) has the molecular formula C22H30ClIN4O2 and a molecular weight of 544.87 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111665109
Molecular FormulaC22H30ClIN4O2
Molecular Weight544.87 g/mol
Exact Mass544.11
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(O)c1ccccc1)NCCC(=O)Nc1ccc(C)cc1Cl.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-3-24-22(25-13-11-20(28)17-7-5-4-6-8-17)26-14-12-21(29)27-19-10-9-16(2)15-18(19)23;/h4-10,15,20,28H,3,11-14H2,1-2H3,(H,27,29)(H2,24,25,26);1H
InChIKeyLUPWBJGGIGLONJ-UHFFFAOYSA-N
XLogP4.27
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 54.27
H-Bond Donors ≤ 54
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

3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
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3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
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3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111665109) is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCC(O)c1ccccc1)NCCC(=O)Nc1ccc(C)cc1Cl.I.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is LUPWBJGGIGLONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2.HI/c1-3-24-22(25-13-11-20(28)17-7-5-4-6-8-17)26-14-12-21(29)27-19-10-9-16(2)15-18(19)23;/h4-10,15,20,28H,3,11-14H2,1-2H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 544.87 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111665109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).