3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

C17H28ClIN4O — CID 111293828

IUPAC3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C17H27ClN4O.HI/c1-5-19-17(20-11-10-16(23)21-13(2)3)22(4)12-14-6-8-15(18)9-7-14;/h6-9,13H,5,10-12H2,1-4H3,(H,19,20)(H,21,23);1H
InChIKeyYYZOOCCILFUEAT-UHFFFAOYSA-N
MW466.80 g/mol
LogP3.27
Rot. Bonds7

About 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111293828) has the molecular formula C17H28ClIN4O and a molecular weight of 466.80 g/mol. Its IUPAC name is 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111293828
Molecular FormulaC17H28ClIN4O
Molecular Weight466.80 g/mol
Exact Mass466.10
IUPAC Name3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C17H27ClN4O.HI/c1-5-19-17(20-11-10-16(23)21-13(2)3)22(4)12-14-6-8-15(18)9-7-14;/h6-9,13H,5,10-12H2,1-4H3,(H,19,20)(H,21,23);1H
InChIKeyYYZOOCCILFUEAT-UHFFFAOYSA-N
XLogP3.27
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 53.27
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'}

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Related Compounds

3-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111305542
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612
N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111299034
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111196626
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111293928
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine
CID 111293493
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111293530
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968
N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111286842
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111299289

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111293828) is 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)C)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is YYZOOCCILFUEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O.HI/c1-5-19-17(20-11-10-16(23)21-13(2)3)22(4)12-14-6-8-15(18)9-7-14;/h6-9,13H,5,10-12H2,1-4H3,(H,19,20)(H,21,23);1H.
What are the key properties of 3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 466.80 g/mol, XLogP of 3.27, 7 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]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111293828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).