4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C25H35IN4O — CID 111152425

IUPAC4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H34N4O.HI/c1-4-26-25(27-19-22-10-12-23(13-11-22)24(30)28(2)3)29-16-14-21(15-17-29)18-20-8-6-5-7-9-20;/h5-13,21H,4,14-19H2,1-3H3,(H,26,27);1H
InChIKeyYLGOGIRUSKOIIT-UHFFFAOYSA-N
MW534.49 g/mol
LogP4.43
Rot. Bonds6

About 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111152425) has the molecular formula C25H35IN4O and a molecular weight of 534.49 g/mol. Its IUPAC name is 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111152425
Molecular FormulaC25H35IN4O
Molecular Weight534.49 g/mol
Exact Mass534.19
IUPAC Name4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C25H34N4O.HI/c1-4-26-25(27-19-22-10-12-23(13-11-22)24(30)28(2)3)29-16-14-21(15-17-29)18-20-8-6-5-7-9-20;/h5-13,21H,4,14-19H2,1-3H3,(H,26,27);1H
InChIKeyYLGOGIRUSKOIIT-UHFFFAOYSA-N
XLogP4.43
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
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-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111152426
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194
4-[[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109414574
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
3-benzyl-N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724522
2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111152485
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768
N,N-diethyl-4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 109428253
N-[2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111152410

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111152425) is 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is YLGOGIRUSKOIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O.HI/c1-4-26-25(27-19-22-10-12-23(13-11-22)24(30)28(2)3)29-16-14-21(15-17-29)18-20-8-6-5-7-9-20;/h5-13,21H,4,14-19H2,1-3H3,(H,26,27);1H.
What are the key properties of 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 534.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111152425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).