N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

C21H32IN5O4 — CID 111300978

IUPACN-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H31N5O4.HI/c1-16(27)24-17-5-3-6-18(15-17)29-14-8-23-21(22-2)26-11-9-25(10-12-26)20(28)19-7-4-13-30-19;/h3,5-6,15,19H,4,7-14H2,1-2H3,(H,22,23)(H,24,27);1H
InChIKeyUAFQKFAHMKWYIV-UHFFFAOYSA-N
MW545.42 g/mol
LogP1.54
Rot. Bonds6

About N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide

N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (PubChem CID 111300978) has the molecular formula C21H32IN5O4 and a molecular weight of 545.42 g/mol. Its IUPAC name is N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
PubChem CID111300978
Molecular FormulaC21H32IN5O4
Molecular Weight545.42 g/mol
Exact Mass545.15
IUPAC NameN-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H31N5O4.HI/c1-16(27)24-17-5-3-6-18(15-17)29-14-8-23-21(22-2)26-11-9-25(10-12-26)20(28)19-7-4-13-30-19;/h3,5-6,15,19H,4,7-14H2,1-2H3,(H,22,23)(H,24,27);1H
InChIKeyUAFQKFAHMKWYIV-UHFFFAOYSA-N
XLogP1.54
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301381
N-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111301724
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110960386
N-[3-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111290334
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302726
N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111242408
N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111148906
N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide
CID 111727035
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide (CID 111300978) is N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is C/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
The InChIKey is UAFQKFAHMKWYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4.HI/c1-16(27)24-17-5-3-6-18(15-17)29-14-8-23-21(22-2)26-11-9-25(10-12-26)20(28)19-7-4-13-30-19;/h3,5-6,15,19H,4,7-14H2,1-2H3,(H,22,23)(H,24,27);1H.
What are the key properties of N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide?
N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide has a molecular weight of 545.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111300978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).