2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H28BrIN4O — CID 111977358

IUPAC2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CCN(/C(=N/Cc2ccc(Br)cc2)NCC(=O)N(C)C)CC1.I
InChIInChI=1S/C18H27BrN4O.HI/c1-14-8-10-23(11-9-14)18(21-13-17(24)22(2)3)20-12-15-4-6-16(19)7-5-15;/h4-7,14H,8-13H2,1-3H3,(H,20,21);1H
InChIKeyQOUGTFXMFPMSJI-UHFFFAOYSA-N
MW523.26 g/mol
LogP3.33
Rot. Bonds4

About 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111977358) has the molecular formula C18H28BrIN4O and a molecular weight of 523.26 g/mol. Its IUPAC name is 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111977358
Molecular FormulaC18H28BrIN4O
Molecular Weight523.26 g/mol
Exact Mass522.05
IUPAC Name2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CCN(/C(=N/Cc2ccc(Br)cc2)NCC(=O)N(C)C)CC1.I
InChIInChI=1S/C18H27BrN4O.HI/c1-14-8-10-23(11-9-14)18(21-13-17(24)22(2)3)20-12-15-4-6-16(19)7-5-15;/h4-7,14H,8-13H2,1-3H3,(H,20,21);1H
InChIKeyQOUGTFXMFPMSJI-UHFFFAOYSA-N
XLogP3.33
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.26
LogP ≤ 53.33
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

2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111978475
2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110048427
2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049419
N,N-dimethyl-2-[[C-piperidin-1-yl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111421540
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043524
4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide
CID 111210543
2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042479
2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110947341
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 110020951
N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210198
2-[[N-benzyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110046189

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111977358) is 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CC1CCN(/C(=N/Cc2ccc(Br)cc2)NCC(=O)N(C)C)CC1.I.
What is the InChIKey of 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QOUGTFXMFPMSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O.HI/c1-14-8-10-23(11-9-14)18(21-13-17(24)22(2)3)20-12-15-4-6-16(19)7-5-15;/h4-7,14H,8-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 523.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111977358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).