N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C22H30IN5O — CID 110952025

IUPACN-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)N2CCCC2)c1)N(C)Cc1ccccc1.I
InChIInChI=1S/C22H29N5O.HI/c1-23-21(26(2)17-18-9-4-3-5-10-18)24-16-19-11-8-12-20(15-19)25-22(28)27-13-6-7-14-27;/h3-5,8-12,15H,6-7,13-14,16-17H2,1-2H3,(H,23,24)(H,25,28);1H
InChIKeyVLGZOTAXVAPMAV-UHFFFAOYSA-N
MW507.42 g/mol
LogP4.14
Rot. Bonds5

About N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 110952025) has the molecular formula C22H30IN5O and a molecular weight of 507.42 g/mol. Its IUPAC name is N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID110952025
Molecular FormulaC22H30IN5O
Molecular Weight507.42 g/mol
Exact Mass507.15
IUPAC NameN-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)N2CCCC2)c1)N(C)Cc1ccccc1.I
InChIInChI=1S/C22H29N5O.HI/c1-23-21(26(2)17-18-9-4-3-5-10-18)24-16-19-11-8-12-20(15-19)25-22(28)27-13-6-7-14-27;/h3-5,8-12,15H,6-7,13-14,16-17H2,1-2H3,(H,23,24)(H,25,28);1H
InChIKeyVLGZOTAXVAPMAV-UHFFFAOYSA-N
XLogP4.14
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 54.14
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-[3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111299151
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110950881
N-[3-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111342638
N-[3-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111199240
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111006754
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253392
N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110987621
N-[3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111390070
1-benzyl-3-[[3-(dimethylamino)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951993
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 110952025) is N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)N2CCCC2)c1)N(C)Cc1ccccc1.I.
What is the InChIKey of N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is VLGZOTAXVAPMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.HI/c1-23-21(26(2)17-18-9-4-3-5-10-18)24-16-19-11-8-12-20(15-19)25-22(28)27-13-6-7-14-27;/h3-5,8-12,15H,6-7,13-14,16-17H2,1-2H3,(H,23,24)(H,25,28);1H.
What are the key properties of N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 110952025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).