N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide

C16H26ClIN4O2 — CID 110940639

IUPACN-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCOC.I
InChIInChI=1S/C16H25ClN4O2.HI/c1-3-18-16(20-11-12-23-2)19-10-4-5-15(22)21-14-8-6-13(17)7-9-14;/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyQDNOHVTVOBUGGX-UHFFFAOYSA-N
MW468.77 g/mol
LogP2.88
Rot. Bonds9

About N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide

N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide (PubChem CID 110940639) has the molecular formula C16H26ClIN4O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide
PubChem CID110940639
Molecular FormulaC16H26ClIN4O2
Molecular Weight468.77 g/mol
Exact Mass468.08
IUPAC NameN-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCOC.I
InChIInChI=1S/C16H25ClN4O2.HI/c1-3-18-16(20-11-12-23-2)19-10-4-5-15(22)21-14-8-6-13(17)7-9-14;/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyQDNOHVTVOBUGGX-UHFFFAOYSA-N
XLogP2.88
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.77
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide
CID 111345345
N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928121
N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867
N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887
N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide
CID 111699551
ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327517
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111197049
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111544479
N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111021298
N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111650446
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
CID 111706617

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide?
The IUPAC name of N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide (CID 110940639) is N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide is CCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCOC.I.
What is the InChIKey of N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide?
The InChIKey is QDNOHVTVOBUGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2.HI/c1-3-18-16(20-11-12-23-2)19-10-4-5-15(22)21-14-8-6-13(17)7-9-14;/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide?
N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide has a molecular weight of 468.77 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide is sourced from PubChem (CID 110940639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).