3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C17H27IN4O — CID 111668685

IUPAC3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NC1CC1.I
InChIInChI=1S/C17H26N4O.HI/c1-4-18-17(20-15-8-9-15)19-11-10-13-6-5-7-14(12-13)16(22)21(2)3;/h5-7,12,15H,4,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyGINZNNQHEJSDRI-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.27
Rot. Bonds6

About 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668685) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668685
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NC1CC1.I
InChIInChI=1S/C17H26N4O.HI/c1-4-18-17(20-15-8-9-15)19-11-10-13-6-5-7-14(12-13)16(22)21(2)3;/h5-7,12,15H,4,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyGINZNNQHEJSDRI-UHFFFAOYSA-N
XLogP2.27
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.27
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-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111979444
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 75424046
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111979205
1-cyclopropyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 110988488
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110989245
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[(2-benzamidoethylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668061
3-[2-[[ethylamino-[[2-(2-fluorophenyl)cyclopropyl]amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670502
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668019
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668685) is 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NC1CC1.I.
What is the InChIKey of 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is GINZNNQHEJSDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-4-18-17(20-15-8-9-15)19-11-10-13-6-5-7-14(12-13)16(22)21(2)3;/h5-7,12,15H,4,8-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).