N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide

C21H33N3O — CID 111212175

IUPACN-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)N1CCC(C)CC1
InChIInChI=1S/C21H33N3O/c1-3-22-20(24-13-9-18(2)10-14-24)23-17-21(11-15-25-16-12-21)19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,22,23)
InChIKeyFORRWQLTSIYXQG-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.43
Rot. Bonds4

About N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide

N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide (PubChem CID 111212175) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
PubChem CID111212175
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC NameN-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)N1CCC(C)CC1
InChIInChI=1S/C21H33N3O/c1-3-22-20(24-13-9-18(2)10-14-24)23-17-21(11-15-25-16-12-21)19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,22,23)
InChIKeyFORRWQLTSIYXQG-UHFFFAOYSA-N
XLogP3.43
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.43
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'}

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Related Compounds

N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789
N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111723771
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
(3R)-N-ethyl-3-hydroxy-N'-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550201
4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962375
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737913
ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154846
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111551070
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111931478

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide (CID 111212175) is N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide is CCN/C(=N\CC1(c2ccccc2)CCOCC1)N1CCC(C)CC1.
What is the InChIKey of N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is FORRWQLTSIYXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-3-22-20(24-13-9-18(2)10-14-24)23-17-21(11-15-25-16-12-21)19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide?
N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 343.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111212175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).