N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide

C22H33N3O — CID 123646617

IUPACN'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide
SMILESC=C(CCC)C1CCCN(C(=O)CN/C(C)=N/Cc2ccc(C)cc2)C1
InChIInChI=1S/C22H33N3O/c1-5-7-18(3)21-8-6-13-25(16-21)22(26)15-24-19(4)23-14-20-11-9-17(2)10-12-20/h9-12,21H,3,5-8,13-16H2,1-2,4H3,(H,23,24)
InChIKeyZHIYVIGLFCBDIN-UHFFFAOYSA-N
MW355.53 g/mol
LogP4.10
Rot. Bonds7

About N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide

N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide (PubChem CID 123646617) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide
PubChem CID123646617
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC NameN'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide
SMILESC=C(CCC)C1CCCN(C(=O)CN/C(C)=N/Cc2ccc(C)cc2)C1
InChIInChI=1S/C22H33N3O/c1-5-7-18(3)21-8-6-13-25(16-21)22(26)15-24-19(4)23-14-20-11-9-17(2)10-12-20/h9-12,21H,3,5-8,13-16H2,1-2,4H3,(H,23,24)
InChIKeyZHIYVIGLFCBDIN-UHFFFAOYSA-N
XLogP4.10
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 119379387
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111244965
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
1-[(3S)-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 95341284
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410969
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 43403363

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide?
The IUPAC name of N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide (CID 123646617) is N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide.
What is the SMILES notation for N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide?
The canonical SMILES for N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide is C=C(CCC)C1CCCN(C(=O)CN/C(C)=N/Cc2ccc(C)cc2)C1.
What is the InChIKey of N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide?
The InChIKey is ZHIYVIGLFCBDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-5-7-18(3)21-8-6-13-25(16-21)22(26)15-24-19(4)23-14-20-11-9-17(2)10-12-20/h9-12,21H,3,5-8,13-16H2,1-2,4H3,(H,23,24).
What are the key properties of N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide?
N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide has a molecular weight of 355.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylphenyl)methyl]-N-[2-oxo-2-(3-pent-1-en-2-ylpiperidin-1-yl)ethyl]ethanimidamide is sourced from PubChem (CID 123646617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).