3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

C22H37IN4O2 — CID 111397559

IUPAC3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCCCOC2CCCCC2)c1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-23-21(27)19-11-8-10-18(16-19)17-26-22(24-4-2)25-14-9-15-28-20-12-6-5-7-13-20;/h8,10-11,16,20H,3-7,9,12-15,17H2,1-2H3,(H,23,27)(H2,24,25,26);1H
InChIKeyNRMZNULBAWLRNX-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.85
Rot. Bonds10

About 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111397559) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111397559
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCCCOC2CCCCC2)c1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-23-21(27)19-11-8-10-18(16-19)17-26-22(24-4-2)25-14-9-15-28-20-12-6-5-7-13-20;/h8,10-11,16,20H,3-7,9,12-15,17H2,1-2H3,(H,23,27)(H2,24,25,26);1H
InChIKeyNRMZNULBAWLRNX-UHFFFAOYSA-N
XLogP3.85
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.85
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'}

Analyze 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111397133
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111986030
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111575145
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111397500
3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667885
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111397660
N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111576420
N-[5-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111397827
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111398236
N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111575676
2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111397559) is 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)NCCCOC2CCCCC2)c1.I.
What is the InChIKey of 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is NRMZNULBAWLRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-23-21(27)19-11-8-10-18(16-19)17-26-22(24-4-2)25-14-9-15-28-20-12-6-5-7-13-20;/h8,10-11,16,20H,3-7,9,12-15,17H2,1-2H3,(H,23,27)(H2,24,25,26);1H.
What are the key properties of 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111397559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).