2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide

C21H31N5O3 — CID 111301601

IUPAC2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H31N5O3/c1-22-21(24-16-19(27)23-10-9-17-6-3-2-4-7-17)26-13-11-25(12-14-26)20(28)18-8-5-15-29-18/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,24)(H,23,27)
InChIKeyMUJITQARLOELJH-UHFFFAOYSA-N
MW401.51 g/mol
LogP0.24
Rot. Bonds6

About 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide

2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111301601) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
PubChem CID111301601
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H31N5O3/c1-22-21(24-16-19(27)23-10-9-17-6-3-2-4-7-17)26-13-11-25(12-14-26)20(28)18-8-5-15-29-18/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,24)(H,23,27)
InChIKeyMUJITQARLOELJH-UHFFFAOYSA-N
XLogP0.24
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.24
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'}

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Related Compounds

2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111301223
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891
N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302252
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111302941
N'-methyl-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984306
N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302752
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302292
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119161308
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430

Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide (CID 111301601) is 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide is C/N=C(\NCC(=O)NCCc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is MUJITQARLOELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-22-21(24-16-19(27)23-10-9-17-6-3-2-4-7-17)26-13-11-25(12-14-26)20(28)18-8-5-15-29-18/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,24)(H,23,27).
What are the key properties of 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide?
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111301601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).