3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide

C26H30N4O — CID 158726000

IUPAC3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cccc(Cc2nccc(Cc3cccc(C(=O)NC4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C26H30N4O/c1-19-5-3-6-20(15-19)18-25-27-12-9-24(28-25)17-21-7-4-8-22(16-21)26(31)29-23-10-13-30(2)14-11-23/h3-9,12,15-16,23H,10-11,13-14,17-18H2,1-2H3,(H,29,31)
InChIKeyIKMWNRNAGXDLRN-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.79
Rot. Bonds6

About 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide

3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 158726000) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID158726000
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cccc(Cc2nccc(Cc3cccc(C(=O)NC4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C26H30N4O/c1-19-5-3-6-20(15-19)18-25-27-12-9-24(28-25)17-21-7-4-8-22(16-21)26(31)29-23-10-13-30(2)14-11-23/h3-9,12,15-16,23H,10-11,13-14,17-18H2,1-2H3,(H,29,31)
InChIKeyIKMWNRNAGXDLRN-UHFFFAOYSA-N
XLogP3.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 115116340
2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 26335371
2-(2-aminoethyl)-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 115116266
3-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 17249825
2-bromo-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 103752018
3-methyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 110735842
N-cyclooctyl-3-methylbenzamide
CID 966011
7-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 55745305
3-methyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819611
3-formyl-N-(1-methylpiperidin-4-yl)benzamide
CID 90104631
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
N-cyclopropyl-3-[(3-methylphenyl)methylamino]benzamide
CID 28658973

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 158726000) is 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide is Cc1cccc(Cc2nccc(Cc3cccc(C(=O)NC4CCN(C)CC4)c3)n2)c1.
What is the InChIKey of 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is IKMWNRNAGXDLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-19-5-3-6-20(15-19)18-25-27-12-9-24(28-25)17-21-7-4-8-22(16-21)26(31)29-23-10-13-30(2)14-11-23/h3-9,12,15-16,23H,10-11,13-14,17-18H2,1-2H3,(H,29,31).
What are the key properties of 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide?
3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 414.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-methylphenyl)methyl]pyrimidin-4-yl]methyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 158726000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).