N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide

C20H25FIN5O — CID 111909338

IUPACN-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H24FN5O.HI/c1-22-20(23-13-19(27)24-16-7-5-6-15(21)12-16)25-17-10-11-26(14-17)18-8-3-2-4-9-18;/h2-9,12,17H,10-11,13-14H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeyZJZNTTNTVNPHKU-UHFFFAOYSA-N
MW497.36 g/mol
LogP2.83
Rot. Bonds5

About N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide

N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111909338) has the molecular formula C20H25FIN5O and a molecular weight of 497.36 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111909338
Molecular FormulaC20H25FIN5O
Molecular Weight497.36 g/mol
Exact Mass497.11
IUPAC NameN-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H24FN5O.HI/c1-22-20(23-13-19(27)24-16-7-5-6-15(21)12-16)25-17-10-11-26(14-17)18-8-3-2-4-9-18;/h2-9,12,17H,10-11,13-14H2,1H3,(H,24,27)(H2,22,23,25);1H
InChIKeyZJZNTTNTVNPHKU-UHFFFAOYSA-N
XLogP2.83
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 52.83
H-Bond Donors ≤ 53
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

N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111319163
2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111910776
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111917061
2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111925697
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227
N,N-dimethyl-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 119149781
N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 111910035
2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111909062
N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111911079
2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-N-phenylacetamide
CID 110934385
2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111923536

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111909338) is N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is ZJZNTTNTVNPHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O.HI/c1-22-20(23-13-19(27)24-16-7-5-6-15(21)12-16)25-17-10-11-26(14-17)18-8-3-2-4-9-18;/h2-9,12,17H,10-11,13-14H2,1H3,(H,24,27)(H2,22,23,25);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 497.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111909338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).