2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H31IN4O — CID 110049419

IUPAC2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CCN(/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CC1C.I
InChIInChI=1S/C19H30N4O.HI/c1-15-10-11-23(14-16(15)2)19(21-13-18(24)22(3)4)20-12-17-8-6-5-7-9-17;/h5-9,15-16H,10-14H2,1-4H3,(H,20,21);1H
InChIKeyPACJHKPWTAPNHA-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.82
Rot. Bonds4

About 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049419) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110049419
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CCN(/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CC1C.I
InChIInChI=1S/C19H30N4O.HI/c1-15-10-11-23(14-16(15)2)19(21-13-18(24)22(3)4)20-12-17-8-6-5-7-9-17;/h5-9,15-16H,10-14H2,1-4H3,(H,20,21);1H
InChIKeyPACJHKPWTAPNHA-UHFFFAOYSA-N
XLogP2.82
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.82
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-benzyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110046189
2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110947341
2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977358
2-[[N-[(4-bromophenyl)methyl]-C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111978475
2-[[(3,4-dimethylpiperidin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049443
2-[[N'-benzyl-N-(1-propanoylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047479
2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110039071
2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110044163
2-[[N-benzyl-C-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111412119
2-[[N-benzyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110043101
2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042479
2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047283

Frequently Asked Questions

What is the IUPAC name of 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049419) is 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CC1CCN(/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CC1C.I.
What is the InChIKey of 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PACJHKPWTAPNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-15-10-11-23(14-16(15)2)19(21-13-18(24)22(3)4)20-12-17-8-6-5-7-9-17;/h5-9,15-16H,10-14H2,1-4H3,(H,20,21);1H.
What are the key properties of 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).