4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C18H29IN4O — CID 111144783

IUPAC4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C18H28N4O.HI/c1-4-20-18(22-11-5-6-14(2)13-22)21-12-15-7-9-16(10-8-15)17(23)19-3;/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,23)(H,20,21);1H
InChIKeyOXMXUKUEGKVKCS-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.86
Rot. Bonds4

About 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111144783) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111144783
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)N1CCCC(C)C1.I
InChIInChI=1S/C18H28N4O.HI/c1-4-20-18(22-11-5-6-14(2)13-22)21-12-15-7-9-16(10-8-15)17(23)19-3;/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,23)(H,20,21);1H
InChIKeyOXMXUKUEGKVKCS-UHFFFAOYSA-N
XLogP2.86
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.86
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

4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide
CID 111210543
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111731552
N-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111143823
4-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111732974
N-[4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111144706
methyl 4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]benzoate;hydroiodide
CID 111143831
4-[[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide
CID 111749086
N-ethyl-3-methyl-N'-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145535
methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111145941

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111144783) is 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)N1CCCC(C)C1.I.
What is the InChIKey of 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is OXMXUKUEGKVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-4-20-18(22-11-5-6-14(2)13-22)21-12-15-7-9-16(10-8-15)17(23)19-3;/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,23)(H,20,21);1H.
What are the key properties of 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111144783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).