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

C20H30IN5O3 — CID 111302626

IUPACN-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C20H29N5O3.HI/c1-15(26)23-17-6-3-5-16(13-17)14-22-20(21-2)25-10-8-24(9-11-25)19(27)18-7-4-12-28-18;/h3,5-6,13,18H,4,7-12,14H2,1-2H3,(H,21,22)(H,23,26);1H
InChIKeyHVUMHRUGIMYMKE-UHFFFAOYSA-N
MW515.40 g/mol
LogP1.66
Rot. Bonds4

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

N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111302626) has the molecular formula C20H30IN5O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111302626
Molecular FormulaC20H30IN5O3
Molecular Weight515.40 g/mol
Exact Mass515.14
IUPAC NameN-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C20H29N5O3.HI/c1-15(26)23-17-6-3-5-16(13-17)14-22-20(21-2)25-10-8-24(9-11-25)19(27)18-7-4-12-28-18;/h3,5-6,13,18H,4,7-12,14H2,1-2H3,(H,21,22)(H,23,26);1H
InChIKeyHVUMHRUGIMYMKE-UHFFFAOYSA-N
XLogP1.66
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111302098
N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111300978
N-[3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110960881
N-(3-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302754
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111153392
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
N-[3-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111152527
N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111302941
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111302626) is N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is HVUMHRUGIMYMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.HI/c1-15(26)23-17-6-3-5-16(13-17)14-22-20(21-2)25-10-8-24(9-11-25)19(27)18-7-4-12-28-18;/h3,5-6,13,18H,4,7-12,14H2,1-2H3,(H,21,22)(H,23,26);1H.
What are the key properties of N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111302626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).