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

C16H25IN4O — CID 75424046

IUPAC3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NC1CC1.I
InChIInChI=1S/C16H24N4O.HI/c1-3-18-16(20-14-7-8-14)19-10-9-12-5-4-6-13(11-12)15(21)17-2;/h4-6,11,14H,3,7-10H2,1-2H3,(H,17,21)(H2,18,19,20);1H
InChIKeyNEPUKUGGNGHMMK-UHFFFAOYSA-N
MW416.31 g/mol
LogP1.92
Rot. Bonds6

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

3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 75424046) has the molecular formula C16H25IN4O and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID75424046
Molecular FormulaC16H25IN4O
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC Name3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NC1CC1.I
InChIInChI=1S/C16H24N4O.HI/c1-3-18-16(20-14-7-8-14)19-10-9-12-5-4-6-13(11-12)15(21)17-2;/h4-6,11,14H,3,7-10H2,1-2H3,(H,17,21)(H2,18,19,20);1H
InChIKeyNEPUKUGGNGHMMK-UHFFFAOYSA-N
XLogP1.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 51.92
H-Bond Donors ≤ 53
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-methylbenzamide
CID 111979205
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668685
3-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111979444
3-[2-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634142
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-[[dimethylamino(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111632276
3-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631963
3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111772475
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
3-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111773160
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 75424046) is 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCc1cccc(C(=O)NC)c1)NC1CC1.I.
What is the InChIKey of 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is NEPUKUGGNGHMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.HI/c1-3-18-16(20-14-7-8-14)19-10-9-12-5-4-6-13(11-12)15(21)17-2;/h4-6,11,14H,3,7-10H2,1-2H3,(H,17,21)(H2,18,19,20);1H.
What are the key properties of 3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 416.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 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-methylbenzamide;hydroiodide is sourced from PubChem (CID 75424046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).