2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide

C21H35IN4O — CID 111152485

IUPAC2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H34N4O.HI/c1-5-22-20(23-16-19(26)24-21(2,3)4)25-13-11-18(12-14-25)15-17-9-7-6-8-10-17;/h6-10,18H,5,11-16H2,1-4H3,(H,22,23)(H,24,26);1H
InChIKeyXVVRKHVDKWEAOW-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.44
Rot. Bonds5

About 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide

2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111152485) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111152485
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H34N4O.HI/c1-5-22-20(23-16-19(26)24-21(2,3)4)25-13-11-18(12-14-25)15-17-9-7-6-8-10-17;/h6-10,18H,5,11-16H2,1-4H3,(H,22,23)(H,24,26);1H
InChIKeyXVVRKHVDKWEAOW-UHFFFAOYSA-N
XLogP3.44
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.44
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-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111152458
2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111152520
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
methyl 1-[N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111977381
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111977854
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 110963225
N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263370
N-[2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111152410
4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111152425
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
N-tert-butyl-2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111184572

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide (CID 111152485) is 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)N1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is XVVRKHVDKWEAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-5-22-20(23-16-19(26)24-21(2,3)4)25-13-11-18(12-14-25)15-17-9-7-6-8-10-17;/h6-10,18H,5,11-16H2,1-4H3,(H,22,23)(H,24,26);1H.
What are the key properties of 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide?
2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111152485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).