N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C20H27IN4OS — CID 111724100

IUPACN-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H26N4OS.HI/c1-21-20(23-12-6-11-22-19(25)18-9-5-14-26-18)24-13-10-17(15-24)16-7-3-2-4-8-16;/h2-5,7-9,14,17H,6,10-13,15H2,1H3,(H,21,23)(H,22,25);1H
InChIKeyFVGFMBHGKXMQCP-UHFFFAOYSA-N
MW498.43 g/mol
LogP3.55
Rot. Bonds6

About N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111724100) has the molecular formula C20H27IN4OS and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111724100
Molecular FormulaC20H27IN4OS
Molecular Weight498.43 g/mol
Exact Mass498.10
IUPAC NameN-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H26N4OS.HI/c1-21-20(23-12-6-11-22-19(25)18-9-5-14-26-18)24-13-10-17(15-24)16-7-3-2-4-8-16;/h2-5,7-9,14,17H,6,10-13,15H2,1H3,(H,21,23)(H,22,25);1H
InChIKeyFVGFMBHGKXMQCP-UHFFFAOYSA-N
XLogP3.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

methyl 6-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]hexanoate;hydroiodide
CID 111722696
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156854
N-(3-ethoxypropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723410
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
N'-methyl-3-phenyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111992856
N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111741672
N-[4-(diethylamino)butyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723251
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723828

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111724100) is N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1cccs1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is FVGFMBHGKXMQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS.HI/c1-21-20(23-12-6-11-22-19(25)18-9-5-14-26-18)24-13-10-17(15-24)16-7-3-2-4-8-16;/h2-5,7-9,14,17H,6,10-13,15H2,1H3,(H,21,23)(H,22,25);1H.
What are the key properties of N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 498.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111724100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).