N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C21H33IN4O2 — CID 111739039

IUPACN-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C21H32N4O2.HI/c1-21(2)11-13-25(15-21)20(22-3)23-12-10-16-4-8-18(9-5-16)27-14-19(26)24-17-6-7-17;/h4-5,8-9,17H,6-7,10-15H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyNEYBRZGUZBTPTF-UHFFFAOYSA-N
MW500.43 g/mol
LogP2.81
Rot. Bonds7

About N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111739039) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111739039
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC NameN-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C21H32N4O2.HI/c1-21(2)11-13-25(15-21)20(22-3)23-12-10-16-4-8-18(9-5-16)27-14-19(26)24-17-6-7-17;/h4-5,8-9,17H,6-7,10-15H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyNEYBRZGUZBTPTF-UHFFFAOYSA-N
XLogP2.81
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

ethyl 4-[N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163827
2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 109444154
N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
CID 111219727
1-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119741706
2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111159372
N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111395280
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methylamino)acetamide
CID 119741723
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111931360
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 109471417
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111276827

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111739039) is N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is NEYBRZGUZBTPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-21(2)11-13-25(15-21)20(22-3)23-12-10-16-4-8-18(9-5-16)27-14-19(26)24-17-6-7-17;/h4-5,8-9,17H,6-7,10-15H2,1-3H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111739039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).