3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C20H32IN5O2 — CID 111632103

IUPAC3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-22-20(24-12-10-18(26)25-13-4-5-14-25)23-11-9-16-7-6-8-17(15-16)19(27)21-2;/h6-8,15H,3-5,9-14H2,1-2H3,(H,21,27)(H2,22,23,24);1H
InChIKeyPFGIDEPGPRIRSM-UHFFFAOYSA-N
MW501.41 g/mol
LogP1.77
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632103) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632103
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC Name3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-22-20(24-12-10-18(26)25-13-4-5-14-25)23-11-9-16-7-6-8-17(15-16)19(27)21-2;/h6-8,15H,3-5,9-14H2,1-2H3,(H,21,27)(H2,22,23,24);1H
InChIKeyPFGIDEPGPRIRSM-UHFFFAOYSA-N
XLogP1.77
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 51.77
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

3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634368
3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631946
3-[2-[[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633206
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634519
3-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633801
3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
3-[2-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634142
3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987294
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634185
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632567

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632103) is 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCCC1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is PFGIDEPGPRIRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-3-22-20(24-12-10-18(26)25-13-4-5-14-25)23-11-9-16-7-6-8-17(15-16)19(27)21-2;/h6-8,15H,3-5,9-14H2,1-2H3,(H,21,27)(H2,22,23,24);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).