N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C18H27ClIN7O — CID 111700968

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C18H26ClN7O.HI/c1-4-16-25-23-12-26(16)11-10-22-18(20-3)21-9-8-17(27)24-15-7-5-6-14(19)13(15)2;/h5-7,12H,4,8-11H2,1-3H3,(H,24,27)(H2,20,21,22);1H
InChIKeyIURCKKSSUOCSHH-UHFFFAOYSA-N
MW519.82 g/mol
LogP2.61
Rot. Bonds8

About N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111700968) has the molecular formula C18H27ClIN7O and a molecular weight of 519.82 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111700968
Molecular FormulaC18H27ClIN7O
Molecular Weight519.82 g/mol
Exact Mass519.10
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C18H26ClN7O.HI/c1-4-16-25-23-12-26(16)11-10-22-18(20-3)21-9-8-17(27)24-15-7-5-6-14(19)13(15)2;/h5-7,12H,4,8-11H2,1-3H3,(H,24,27)(H2,20,21,22);1H
InChIKeyIURCKKSSUOCSHH-UHFFFAOYSA-N
XLogP2.61
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.82
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
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N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
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N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111700968) is N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is CCc1nncn1CCN/C(=N\C)NCCC(=O)Nc1cccc(Cl)c1C.I.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is IURCKKSSUOCSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O.HI/c1-4-16-25-23-12-26(16)11-10-22-18(20-3)21-9-8-17(27)24-15-7-5-6-14(19)13(15)2;/h5-7,12H,4,8-11H2,1-3H3,(H,24,27)(H2,20,21,22);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 519.82 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111700968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).