N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C17H32IN5O — CID 111998188

IUPACN-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C17H31N5O.HI/c1-17(2,3)15(23)19-8-9-20-16(18-4)22-12-7-14(13-22)21-10-5-6-11-21;/h5-6,14H,7-13H2,1-4H3,(H,18,20)(H,19,23);1H
InChIKeyFEYOEWGKEZTLCP-UHFFFAOYSA-N
MW449.38 g/mol
LogP1.29
Rot. Bonds4

About N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111998188) has the molecular formula C17H32IN5O and a molecular weight of 449.38 g/mol. Its IUPAC name is N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111998188
Molecular FormulaC17H32IN5O
Molecular Weight449.38 g/mol
Exact Mass449.17
IUPAC NameN-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C17H31N5O.HI/c1-17(2,3)15(23)19-8-9-20-16(18-4)22-12-7-14(13-22)21-10-5-6-11-21;/h5-6,14H,7-13H2,1-4H3,(H,18,20)(H,19,23);1H
InChIKeyFEYOEWGKEZTLCP-UHFFFAOYSA-N
XLogP1.29
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 51.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111726284
3-(2,5-dihydropyrrol-1-yl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 119154284
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109441693
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111346506
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
3-(2,5-dihydropyrrol-1-yl)-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119152825
N'-methyl-3-pyrrolidin-1-yl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111994544
3-(2,5-dihydropyrrol-1-yl)-N-(5-hydroxy-4,4-dimethylpentyl)pyrrolidine-1-carboxamide
CID 71922247
(3R)-N-[2-[(2-cyclopentylacetyl)amino]ethyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 98203475
3-(2,5-dihydropyrrol-1-yl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119152784
N,N-dimethyl-3-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111725756
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154281

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111998188) is N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)N1CCC(N2CC=CC2)C1.I.
What is the InChIKey of N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is FEYOEWGKEZTLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.HI/c1-17(2,3)15(23)19-8-9-20-16(18-4)22-12-7-14(13-22)21-10-5-6-11-21;/h5-6,14H,7-13H2,1-4H3,(H,18,20)(H,19,23);1H.
What are the key properties of N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111998188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).