N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C24H28N6O — CID 111221417

IUPACN'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(OCc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H28N6O/c1-25-24(30-15-13-29(14-16-30)22-9-5-6-11-26-22)28-18-21-10-12-27-23(17-21)31-19-20-7-3-2-4-8-20/h2-12,17H,13-16,18-19H2,1H3,(H,25,28)
InChIKeyKCEDAYBSLXOBOQ-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.95
Rot. Bonds6

About N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111221417) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111221417
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC NameN'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(OCc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H28N6O/c1-25-24(30-15-13-29(14-16-30)22-9-5-6-11-26-22)28-18-21-10-12-27-23(17-21)31-19-20-7-3-2-4-8-20/h2-12,17H,13-16,18-19H2,1H3,(H,25,28)
InChIKeyKCEDAYBSLXOBOQ-UHFFFAOYSA-N
XLogP2.95
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
4-ethoxy-N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111959461
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219559
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221392
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
N'-methyl-3-(phenylmethoxymethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111526272
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111218928
N'-methyl-4-pyridin-2-yl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111221130
N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219356
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111218945

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111221417) is N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(\NCc1ccnc(OCc2ccccc2)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is KCEDAYBSLXOBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-25-24(30-15-13-29(14-16-30)22-9-5-6-11-26-22)28-18-21-10-12-27-23(17-21)31-19-20-7-3-2-4-8-20/h2-12,17H,13-16,18-19H2,1H3,(H,25,28).
What are the key properties of N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 416.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111221417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).