N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide

C26H35N3O3 — CID 109427373

IUPACN'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(COC2CCOCC2)c1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C26H35N3O3/c1-27-26(29-14-10-25(11-15-29)32-24-8-3-2-4-9-24)28-19-21-6-5-7-22(18-21)20-31-23-12-16-30-17-13-23/h2-9,18,23,25H,10-17,19-20H2,1H3,(H,27,28)
InChIKeyYRASFCZNUNRBHY-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.00
Rot. Bonds7

About N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide

N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109427373) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109427373
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC NameN'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(COC2CCOCC2)c1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C26H35N3O3/c1-27-26(29-14-10-25(11-15-29)32-24-8-3-2-4-9-24)28-19-21-6-5-7-22(18-21)20-31-23-12-16-30-17-13-23/h2-9,18,23,25H,10-17,19-20H2,1H3,(H,27,28)
InChIKeyYRASFCZNUNRBHY-UHFFFAOYSA-N
XLogP4.00
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
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

N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443516
2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109425843
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109425628
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426774
N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427358
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426748
N-[(3-methoxy-5-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427010
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine
CID 111763487
N'-methyl-4-phenoxy-N-(2-phenylmethoxyethyl)piperidine-1-carboximidamide
CID 109427995
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide (CID 109427373) is N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCc1cccc(COC2CCOCC2)c1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is YRASFCZNUNRBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-27-26(29-14-10-25(11-15-29)32-24-8-3-2-4-9-24)28-19-21-6-5-7-22(18-21)20-31-23-12-16-30-17-13-23/h2-9,18,23,25H,10-17,19-20H2,1H3,(H,27,28).
What are the key properties of N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 437.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109427373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).