N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide

C20H35IN4OS — CID 111626121

IUPACN,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCCCSC.I
InChIInChI=1S/C20H34N4OS.HI/c1-5-21-20(22-14-8-9-15-26-4)23-16-17-10-12-18(13-11-17)19(25)24(6-2)7-3;/h10-13H,5-9,14-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyOMUARWIKGVJTEI-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.98
Rot. Bonds11

About N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111626121) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111626121
Molecular FormulaC20H35IN4OS
Molecular Weight506.50 g/mol
Exact Mass506.16
IUPAC NameN,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCCCSC.I
InChIInChI=1S/C20H34N4OS.HI/c1-5-21-20(22-14-8-9-15-26-4)23-16-17-10-12-18(13-11-17)19(25)24(6-2)7-3;/h10-13H,5-9,14-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyOMUARWIKGVJTEI-UHFFFAOYSA-N
XLogP3.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
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 N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;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

2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629221
N,N-diethyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110976958
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111131702
N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111187330
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627145
4-[[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875437
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629017
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626165
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111628688
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111628595
N-tert-butyl-3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111628743

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111626121) is N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCCCSC.I.
What is the InChIKey of N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is OMUARWIKGVJTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-5-21-20(22-14-8-9-15-26-4)23-16-17-10-12-18(13-11-17)19(25)24(6-2)7-3;/h10-13H,5-9,14-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111626121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).