N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C21H34IN5O — CID 109468800

IUPACN-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cccc(NC(=O)N3CCCC3)c2)CCC1.I
InChIInChI=1S/C21H33N5O.HI/c1-3-21(10-7-11-21)16-24-19(22-2)23-15-17-8-6-9-18(14-17)25-20(27)26-12-4-5-13-26;/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyVMXHJRFYGZMLFI-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.18
Rot. Bonds6

About N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 109468800) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID109468800
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC NameN-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cccc(NC(=O)N3CCCC3)c2)CCC1.I
InChIInChI=1S/C21H33N5O.HI/c1-3-21(10-7-11-21)16-24-19(22-2)23-15-17-8-6-9-18(14-17)25-20(27)26-12-4-5-13-26;/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyVMXHJRFYGZMLFI-UHFFFAOYSA-N
XLogP4.18
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.18
H-Bond Donors ≤ 53
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'}

Analyze N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
2-(dimethylamino)-N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109469314
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874
N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111897564
N-[3-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111199240
N-[3-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111342638
N-[3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111006754
N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111745325
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
N-[3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111390070
N-[3-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111405111

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 109468800) is N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is CCC1(CN/C(=N\C)NCc2cccc(NC(=O)N3CCCC3)c2)CCC1.I.
What is the InChIKey of N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is VMXHJRFYGZMLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-3-21(10-7-11-21)16-24-19(22-2)23-15-17-8-6-9-18(14-17)25-20(27)26-12-4-5-13-26;/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 109468800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).