4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide

C20H27N5 — CID 119130170

IUPAC4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(C)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H27N5/c1-16-22-11-8-19(24-16)15-23-20(21-2)25-12-9-18(10-13-25)14-17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3,(H,21,23)
InChIKeyNTIIOSQXHYFIDG-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.82
Rot. Bonds4

About 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide

4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide (PubChem CID 119130170) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide
PubChem CID119130170
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(C)n1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H27N5/c1-16-22-11-8-19(24-16)15-23-20(21-2)25-12-9-18(10-13-25)14-17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3,(H,21,23)
InChIKeyNTIIOSQXHYFIDG-UHFFFAOYSA-N
XLogP2.82
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111153004
4-benzyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-methylpiperidine-1-carboximidamide
CID 111152758
4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111153035
3-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724700
N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144194
4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111152730
3-benzyl-N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724713
4-benzyl-N-[4-(diethylamino)butyl]-N'-methylpiperidine-1-carboximidamide
CID 111152434
4-benzyl-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152941
3-benzyl-N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111724887
4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111152493
4-(5-chloro-2-methylphenyl)-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperazine-1-carboximidamide
CID 119131338

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide (CID 119130170) is 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide is C/N=C(\NCc1ccnc(C)n1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide?
The InChIKey is NTIIOSQXHYFIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-16-22-11-8-19(24-16)15-23-20(21-2)25-12-9-18(10-13-25)14-17-6-4-3-5-7-17/h3-8,11,18H,9-10,12-15H2,1-2H3,(H,21,23).
What are the key properties of 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide?
4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide has a molecular weight of 337.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 119130170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).