3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide

C28H35N5O2 — CID 166324576

IUPAC3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2cccc(CNc3nc(C)cc(C)n3)c2)N2CCCCC2)cc1
InChIInChI=1S/C28H35N5O2/c1-20-16-21(2)32-28(31-20)30-18-22-8-7-9-24(17-22)27(34)29-19-26(33-14-5-4-6-15-33)23-10-12-25(35-3)13-11-23/h7-13,16-17,26H,4-6,14-15,18-19H2,1-3H3,(H,29,34)(H,30,31,32)
InChIKeyVHWCUDMSGXMZEI-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.67
Rot. Bonds9

About 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide

3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide (PubChem CID 166324576) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
PubChem CID166324576
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2cccc(CNc3nc(C)cc(C)n3)c2)N2CCCCC2)cc1
InChIInChI=1S/C28H35N5O2/c1-20-16-21(2)32-28(31-20)30-18-22-8-7-9-24(17-22)27(34)29-19-26(33-14-5-4-6-15-33)23-10-12-25(35-3)13-11-23/h7-13,16-17,26H,4-6,14-15,18-19H2,1-3H3,(H,29,34)(H,30,31,32)
InChIKeyVHWCUDMSGXMZEI-UHFFFAOYSA-N
XLogP4.67
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 2521454
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35133193
3-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 2997566
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-pyrrol-1-ylbenzamide
CID 25340437
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 25350857
3-(carbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 78815862
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55648199
3-fluoro-N-[2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 78784235
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 24544219
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The IUPAC name of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide (CID 166324576) is 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide.
What is the SMILES notation for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The canonical SMILES for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide is COc1ccc(C(CNC(=O)c2cccc(CNc3nc(C)cc(C)n3)c2)N2CCCCC2)cc1.
What is the InChIKey of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The InChIKey is VHWCUDMSGXMZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-20-16-21(2)32-28(31-20)30-18-22-8-7-9-24(17-22)27(34)29-19-26(33-14-5-4-6-15-33)23-10-12-25(35-3)13-11-23/h7-13,16-17,26H,4-6,14-15,18-19H2,1-3H3,(H,29,34)(H,30,31,32).
What are the key properties of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide has a molecular weight of 473.62 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide is sourced from PubChem (CID 166324576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).