3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C19H32IN5O — CID 111416912

IUPAC3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCN1CCCCC1.I
InChIInChI=1S/C19H31N5O.HI/c1-3-21-19(22-10-13-24-11-5-4-6-12-24)23-15-16-8-7-9-17(14-16)18(25)20-2;/h7-9,14H,3-6,10-13,15H2,1-2H3,(H,20,25)(H2,21,22,23);1H
InChIKeyNMULEZVYEWYDLL-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.21
Rot. Bonds7

About 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111416912) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111416912
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCN1CCCCC1.I
InChIInChI=1S/C19H31N5O.HI/c1-3-21-19(22-10-13-24-11-5-4-6-12-24)23-15-16-8-7-9-17(14-16)18(25)20-2;/h7-9,14H,3-6,10-13,15H2,1-2H3,(H,20,25)(H2,21,22,23);1H
InChIKeyNMULEZVYEWYDLL-UHFFFAOYSA-N
XLogP2.21
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457
3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111411825
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
3-[[[ethylamino-[(1-piperidin-1-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111292290
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415402
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111987753
3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632153
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111325086

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111416912) is 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCN1CCCCC1.I.
What is the InChIKey of 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is NMULEZVYEWYDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-3-21-19(22-10-13-24-11-5-4-6-12-24)23-15-16-8-7-9-17(14-16)18(25)20-2;/h7-9,14H,3-6,10-13,15H2,1-2H3,(H,20,25)(H2,21,22,23);1H.
What are the key properties of 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111416912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).