N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C23H31FIN5OS — CID 111311135

IUPACN-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCc1cccc(NC(=O)N2CCCC2)c1.I
InChIInChI=1S/C23H30FN5OS.HI/c1-25-22(26-12-5-15-31-21-10-8-19(24)9-11-21)27-17-18-6-4-7-20(16-18)28-23(30)29-13-2-3-14-29;/h4,6-11,16H,2-3,5,12-15,17H2,1H3,(H,28,30)(H2,25,26,27);1H
InChIKeyUBKYMLPDHRMKAG-UHFFFAOYSA-N
MW571.50 g/mol
LogP4.92
Rot. Bonds8

About N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111311135) has the molecular formula C23H31FIN5OS and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID111311135
Molecular FormulaC23H31FIN5OS
Molecular Weight571.50 g/mol
Exact Mass571.13
IUPAC NameN-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCc1cccc(NC(=O)N2CCCC2)c1.I
InChIInChI=1S/C23H30FN5OS.HI/c1-25-22(26-12-5-15-31-21-10-8-19(24)9-11-21)27-17-18-6-4-7-20(16-18)28-23(30)29-13-2-3-14-29;/h4,6-11,16H,2-3,5,12-15,17H2,1H3,(H,28,30)(H2,25,26,27);1H
InChIKeyUBKYMLPDHRMKAG-UHFFFAOYSA-N
XLogP4.92
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111199240
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874
N-[3-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111405111
N-[3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111006754
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111390070
N-[3-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111342638
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111311266
N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109468800
N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111897564
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109459954
N-[3-[[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111330678

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111311135) is N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is C/N=C(\NCCCSc1ccc(F)cc1)NCc1cccc(NC(=O)N2CCCC2)c1.I.
What is the InChIKey of N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is UBKYMLPDHRMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5OS.HI/c1-25-22(26-12-5-15-31-21-10-8-19(24)9-11-21)27-17-18-6-4-7-20(16-18)28-23(30)29-13-2-3-14-29;/h4,6-11,16H,2-3,5,12-15,17H2,1H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 571.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111311135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).