N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide

C17H27IN4O — CID 111739057

IUPACN-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NCc1ccccc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H26N4O.HI/c1-17(2)9-10-21(13-17)16(18-3)20-12-15(22)19-11-14-7-5-4-6-8-14;/h4-8H,9-13H2,1-3H3,(H,18,20)(H,19,22);1H
InChIKeyUUERBWDPAUKFQL-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.23
Rot. Bonds4

About N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide

N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 111739057) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
PubChem CID111739057
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC NameN-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NCc1ccccc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H26N4O.HI/c1-17(2)9-10-21(13-17)16(18-3)20-12-15(22)19-11-14-7-5-4-6-8-14;/h4-8H,9-13H2,1-3H3,(H,18,20)(H,19,22);1H
InChIKeyUUERBWDPAUKFQL-UHFFFAOYSA-N
XLogP2.23
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.23
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

N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111739450
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N-benzyl-2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]acetamide
CID 109451915
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738770
4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111739633
N-[4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
CID 111738049
3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111739761
N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738483
N',3,3-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738773
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
CID 111738800

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide (CID 111739057) is N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)NCc1ccccc1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is UUERBWDPAUKFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-17(2)9-10-21(13-17)16(18-3)20-12-15(22)19-11-14-7-5-4-6-8-14;/h4-8H,9-13H2,1-3H3,(H,18,20)(H,19,22);1H.
What are the key properties of N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide?
N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111739057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).