4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide

C22H34N4O2 — CID 110962467

IUPAC4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H34N4O2/c1-4-23-21(26-13-11-25(12-14-26)19(3)27)24-17-22(9-15-28-16-10-22)20-8-6-5-7-18(20)2/h5-8H,4,9-17H2,1-3H3,(H,23,24)
InChIKeyNKIOYJFTYCOGMD-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.17
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide (PubChem CID 110962467) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
PubChem CID110962467
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C22H34N4O2/c1-4-23-21(26-13-11-25(12-14-26)19(3)27)24-17-22(9-15-28-16-10-22)20-8-6-5-7-18(20)2/h5-8H,4,9-17H2,1-3H3,(H,23,24)
InChIKeyNKIOYJFTYCOGMD-UHFFFAOYSA-N
XLogP2.17
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111551070
4-acetyl-N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962475
4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962375
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
4-acetyl-N'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963669
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 47071133
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972
1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081007
4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963700

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide (CID 110962467) is 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide is CCN/C(=N\CC1(c2ccccc2C)CCOCC1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is NKIOYJFTYCOGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-4-23-21(26-13-11-25(12-14-26)19(3)27)24-17-22(9-15-28-16-10-22)20-8-6-5-7-18(20)2/h5-8H,4,9-17H2,1-3H3,(H,23,24).
What are the key properties of 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 386.54 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110962467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).