N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide

C25H31N5O — CID 109425628

IUPACN'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C25H31N5O/c1-20-27-13-16-30(20)19-22-8-6-7-21(17-22)18-28-25(26-2)29-14-11-24(12-15-29)31-23-9-4-3-5-10-23/h3-10,13,16-17,24H,11-12,14-15,18-19H2,1-2H3,(H,26,28)
InChIKeyKGBDYZOXGIRIHJ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.86
Rot. Bonds6

About N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide

N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109425628) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109425628
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC NameN'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C25H31N5O/c1-20-27-13-16-30(20)19-22-8-6-7-21(17-22)18-28-25(26-2)29-14-11-24(12-15-29)31-23-9-4-3-5-10-23/h3-10,13,16-17,24H,11-12,14-15,18-19H2,1-2H3,(H,26,28)
InChIKeyKGBDYZOXGIRIHJ-UHFFFAOYSA-N
XLogP3.86
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.86
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

4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111184626
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111218945
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441768
N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111740066
N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427358
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427373
2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109425843
ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993155
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426774
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004748

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide (CID 109425628) is N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is KGBDYZOXGIRIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-20-27-13-16-30(20)19-22-8-6-7-21(17-22)18-28-25(26-2)29-14-11-24(12-15-29)31-23-9-4-3-5-10-23/h3-10,13,16-17,24H,11-12,14-15,18-19H2,1-2H3,(H,26,28).
What are the key properties of N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide?
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 417.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109425628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).