3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C16H26ClIN4O — CID 111293928

IUPAC3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C16H25ClN4O.HI/c1-5-19-15(20-11-16(2,3)14(18)22)21(4)10-12-6-8-13(17)9-7-12;/h6-9H,5,10-11H2,1-4H3,(H2,18,22)(H,19,20);1H
InChIKeyCAIGIPUDLQZYHU-UHFFFAOYSA-N
MW452.77 g/mol
LogP2.87
Rot. Bonds6

About 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111293928) has the molecular formula C16H26ClIN4O and a molecular weight of 452.77 g/mol. Its IUPAC name is 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111293928
Molecular FormulaC16H26ClIN4O
Molecular Weight452.77 g/mol
Exact Mass452.08
IUPAC Name3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C16H25ClN4O.HI/c1-5-19-15(20-11-16(2,3)14(18)22)21(4)10-12-6-8-13(17)9-7-12;/h6-9H,5,10-11H2,1-4H3,(H2,18,22)(H,19,20);1H
InChIKeyCAIGIPUDLQZYHU-UHFFFAOYSA-N
XLogP2.87
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;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

3-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111288280
3-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111294807
N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111293574
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111293828
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
N-tert-butyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
CID 111306891
2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111292940
3-[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109455547
4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282946
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine
CID 111293493
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111293928) is 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)C(N)=O)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is CAIGIPUDLQZYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O.HI/c1-5-19-15(20-11-16(2,3)14(18)22)21(4)10-12-6-8-13(17)9-7-12;/h6-9H,5,10-11H2,1-4H3,(H2,18,22)(H,19,20);1H.
What are the key properties of 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 452.77 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111293928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).