N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide

C24H34IN5O — CID 111725346

IUPACN-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C24H33N5O.HI/c1-25-24(29-13-12-21(17-29)14-19-8-5-4-6-9-19)26-16-20-10-7-11-22(15-20)27-23(30)18-28(2)3;/h4-11,15,21H,12-14,16-18H2,1-3H3,(H,25,26)(H,27,30);1H
InChIKeyGOGKMJVTBPNLRO-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.44
Rot. Bonds7

About N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide

N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide (PubChem CID 111725346) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide
PubChem CID111725346
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC NameN-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C24H33N5O.HI/c1-25-24(29-13-12-21(17-29)14-19-8-5-4-6-9-19)26-16-20-10-7-11-22(15-20)27-23(30)18-28(2)3;/h4-11,15,21H,12-14,16-18H2,1-3H3,(H,25,26)(H,27,30);1H
InChIKeyGOGKMJVTBPNLRO-UHFFFAOYSA-N
XLogP3.44
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)-N-[3-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111737130
2-(dimethylamino)-N-[3-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111210574
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111725008
3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 111725009
2-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724717
N-[3-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide
CID 111186647
3-benzyl-N'-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725630
N-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111734233
2-(dimethylamino)-N-[3-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111133546
N-[3-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111152527
3-benzyl-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725060
N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111724144

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide?
The IUPAC name of N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide (CID 111725346) is N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide?
The InChIKey is GOGKMJVTBPNLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-25-24(29-13-12-21(17-29)14-19-8-5-4-6-9-19)26-16-20-10-7-11-22(15-20)27-23(30)18-28(2)3;/h4-11,15,21H,12-14,16-18H2,1-3H3,(H,25,26)(H,27,30);1H.
What are the key properties of N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide?
N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-2-(dimethylamino)acetamide;hydroiodide is sourced from PubChem (CID 111725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).