N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide

C21H30ClIN4O3 — CID 111664528

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C21H29ClN4O3.HI/c1-5-23-20(25-13-21(4,28)18-10-9-14(2)29-18)24-12-11-19(27)26-17-8-6-7-16(22)15(17)3;/h6-10,28H,5,11-13H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyIGLOARNDXWIWGP-UHFFFAOYSA-N
MW548.85 g/mol
LogP3.96
Rot. Bonds8

About N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111664528) has the molecular formula C21H30ClIN4O3 and a molecular weight of 548.85 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111664528
Molecular FormulaC21H30ClIN4O3
Molecular Weight548.85 g/mol
Exact Mass548.11
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C21H29ClN4O3.HI/c1-5-23-20(25-13-21(4,28)18-10-9-14(2)29-18)24-12-11-19(27)26-17-8-6-7-16(22)15(17)3;/h6-10,28H,5,11-13H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyIGLOARNDXWIWGP-UHFFFAOYSA-N
XLogP3.96
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.85
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111608519
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886470
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664532
N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111663990
N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111663500
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110972210
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxyethyl)guanidine
CID 111663695
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111523953
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111014796

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111664528) is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCC(=O)Nc1cccc(Cl)c1C.I.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is IGLOARNDXWIWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3.HI/c1-5-23-20(25-13-21(4,28)18-10-9-14(2)29-18)24-12-11-19(27)26-17-8-6-7-16(22)15(17)3;/h6-10,28H,5,11-13H2,1-4H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 548.85 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111664528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).