N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide

C23H32ClIN4O3 — CID 109461639

IUPACN-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cc1Cl)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H31ClN4O3.HI/c1-4-25-23(27-18-7-5-8-19(16-18)31-14-6-13-30-3)26-12-11-22(29)28-21-10-9-17(2)15-20(21)24;/h5,7-10,15-16H,4,6,11-14H2,1-3H3,(H,28,29)(H2,25,26,27);1H
InChIKeyNRLPJYGIAXCGGT-UHFFFAOYSA-N
MW574.89 g/mol
LogP5.09
Rot. Bonds11

About N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide

N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide (PubChem CID 109461639) has the molecular formula C23H32ClIN4O3 and a molecular weight of 574.89 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
PubChem CID109461639
Molecular FormulaC23H32ClIN4O3
Molecular Weight574.89 g/mol
Exact Mass574.12
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cc1Cl)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H31ClN4O3.HI/c1-4-25-23(27-18-7-5-8-19(16-18)31-14-6-13-30-3)26-12-11-22(29)28-21-10-9-17(2)15-20(21)24;/h5,7-10,15-16H,4,6,11-14H2,1-3H3,(H,28,29)(H2,25,26,27);1H
InChIKeyNRLPJYGIAXCGGT-UHFFFAOYSA-N
XLogP5.09
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
CID 109462226
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109461267
1-ethyl-2-[2-hydroxy-2-(3-methylphenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460885
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111651065
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide (CID 109461639) is N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)Nc1ccc(C)cc1Cl)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is NRLPJYGIAXCGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3.HI/c1-4-25-23(27-18-7-5-8-19(16-18)31-14-6-13-30-3)26-12-11-22(29)28-21-10-9-17(2)15-20(21)24;/h5,7-10,15-16H,4,6,11-14H2,1-3H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide?
N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 574.89 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 109461639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).