N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C24H28IN5O2 — CID 111910606

IUPACN-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H27N5O2.HI/c1-25-24(28-20-13-14-29(17-20)21-6-3-2-4-7-21)26-16-18-9-11-19(12-10-18)27-23(30)22-8-5-15-31-22;/h2-12,15,20H,13-14,16-17H2,1H3,(H,27,30)(H2,25,26,28);1H
InChIKeyPHTNTDZLAUBHMC-UHFFFAOYSA-N
MW545.43 g/mol
LogP4.09
Rot. Bonds6

About N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111910606) has the molecular formula C24H28IN5O2 and a molecular weight of 545.43 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
PubChem CID111910606
Molecular FormulaC24H28IN5O2
Molecular Weight545.43 g/mol
Exact Mass545.13
IUPAC NameN-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H27N5O2.HI/c1-25-24(28-20-13-14-29(17-20)21-6-3-2-4-7-21)26-16-18-9-11-19(12-10-18)27-23(30)22-8-5-15-31-22;/h2-12,15,20H,13-14,16-17H2,1H3,(H,27,30)(H2,25,26,28);1H
InChIKeyPHTNTDZLAUBHMC-UHFFFAOYSA-N
XLogP4.09
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.43
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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ethyl 4-[[N-[[4-(furan-2-carbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
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2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
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1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910230
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
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2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
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2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111909459
N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109463312
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966
2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111910606) is N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCc1ccc(NC(=O)c2ccco2)cc1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
The InChIKey is PHTNTDZLAUBHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.HI/c1-25-24(28-20-13-14-29(17-20)21-6-3-2-4-7-21)26-16-18-9-11-19(12-10-18)27-23(30)22-8-5-15-31-22;/h2-12,15,20H,13-14,16-17H2,1H3,(H,27,30)(H2,25,26,28);1H.
What are the key properties of N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?
N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 545.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111910606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).