N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C16H28ClIN4OS — CID 111363232

IUPACN-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C16H27ClN4OS.HI/c1-6-18-15(20-10-9-19-14(22)16(2,3)4)21(5)11-12-7-8-13(17)23-12;/h7-8H,6,9-11H2,1-5H3,(H,18,20)(H,19,22);1H
InChIKeyHQLZHADNMPERGI-UHFFFAOYSA-N
MW486.85 g/mol
LogP3.58
Rot. Bonds6

About N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111363232) has the molecular formula C16H28ClIN4OS and a molecular weight of 486.85 g/mol. Its IUPAC name is N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111363232
Molecular FormulaC16H28ClIN4OS
Molecular Weight486.85 g/mol
Exact Mass486.07
IUPAC NameN-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C16H27ClN4OS.HI/c1-6-18-15(20-10-9-19-14(22)16(2,3)4)21(5)11-12-7-8-13(17)23-12;/h7-8H,6,9-11H2,1-5H3,(H,18,20)(H,19,22);1H
InChIKeyHQLZHADNMPERGI-UHFFFAOYSA-N
XLogP3.58
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.85
LogP ≤ 53.58
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-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide with MolForge

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Related Compounds

N-[2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111363291
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111363191
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363268
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111275976
2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111363288
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402751
1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158836
N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111414654
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111363252
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111363232) is N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)(C)C)N(C)Cc1ccc(Cl)s1.I.
What is the InChIKey of N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is HQLZHADNMPERGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4OS.HI/c1-6-18-15(20-10-9-19-14(22)16(2,3)4)21(5)11-12-7-8-13(17)23-12;/h7-8H,6,9-11H2,1-5H3,(H,18,20)(H,19,22);1H.
What are the key properties of N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 486.85 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(5-chlorothiophen-2-yl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111363232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).