4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C23H33IN4O3 — CID 109460557

IUPAC4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H32N4O3.HI/c1-5-24-23(25-17-18-10-12-19(13-11-18)22(28)27(2)3)26-20-8-6-9-21(16-20)30-15-7-14-29-4;/h6,8-13,16H,5,7,14-15,17H2,1-4H3,(H2,24,25,26);1H
InChIKeyMVBRIZJAVAGEAP-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.00
Rot. Bonds10

About 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 109460557) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID109460557
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C23H32N4O3.HI/c1-5-24-23(25-17-18-10-12-19(13-11-18)22(28)27(2)3)26-20-8-6-9-21(16-20)30-15-7-14-29-4;/h6,8-13,16H,5,7,14-15,17H2,1-4H3,(H2,24,25,26);1H
InChIKeyMVBRIZJAVAGEAP-UHFFFAOYSA-N
XLogP4.00
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
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

methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588
3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460515
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461262
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461990
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460173
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460174
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462209
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 109460234

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 109460557) is 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is MVBRIZJAVAGEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-5-24-23(25-17-18-10-12-19(13-11-18)22(28)27(2)3)26-20-8-6-9-21(16-20)30-15-7-14-29-4;/h6,8-13,16H,5,7,14-15,17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 109460557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).