4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide

C22H31N5 — CID 111153004

IUPAC4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5/c1-23-22(25-17-20-9-12-24-21(16-20)26(2)3)27-13-10-19(11-14-27)15-18-7-5-4-6-8-18/h4-9,12,16,19H,10-11,13-15,17H2,1-3H3,(H,23,25)
InChIKeyBZUXJCMZPAGNKF-UHFFFAOYSA-N
MW365.53 g/mol
LogP3.18
Rot. Bonds5

About 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide

4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide (PubChem CID 111153004) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
PubChem CID111153004
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5/c1-23-22(25-17-20-9-12-24-21(16-20)26(2)3)27-13-10-19(11-14-27)15-18-7-5-4-6-8-18/h4-9,12,16,19H,10-11,13-15,17H2,1-3H3,(H,23,25)
InChIKeyBZUXJCMZPAGNKF-UHFFFAOYSA-N
XLogP3.18
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.18
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'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959584
3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111725251
4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide
CID 119130170
3-benzyl-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725033
4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111152730
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448427
4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111153035
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242945
2-[3-[[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724717
3-benzyl-N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724713
N'-methyl-3-(phenylmethoxymethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111526272
4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111152564

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide (CID 111153004) is 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide is C/N=C(\NCc1ccnc(N(C)C)c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide?
The InChIKey is BZUXJCMZPAGNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-23-22(25-17-20-9-12-24-21(16-20)26(2)3)27-13-10-19(11-14-27)15-18-7-5-4-6-8-18/h4-9,12,16,19H,10-11,13-15,17H2,1-3H3,(H,23,25).
What are the key properties of 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide?
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide has a molecular weight of 365.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111153004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).