3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide

C36H40N6O5 — CID 56599398

IUPAC3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(-c2cnc(NC(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(C(=O)NCCOCCO)c3)nc2)cc1C
InChIInChI=1S/C36H40N6O5/c1-24-9-10-26(19-25(24)2)29-22-38-36(39-23-29)41-35(46)31-21-30(42-14-4-3-5-15-42)11-12-32(31)40-34(45)28-8-6-7-27(20-28)33(44)37-13-17-47-18-16-43/h6-12,19-23,43H,3-5,13-18H2,1-2H3,(H,37,44)(H,40,45)(H,38,39,41,46)
InChIKeyBMDQSAFCMUCHOM-UHFFFAOYSA-N
MW636.75 g/mol
LogP4.99
Rot. Bonds12

About 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide

3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide (PubChem CID 56599398) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide
PubChem CID56599398
Molecular FormulaC36H40N6O5
Molecular Weight636.75 g/mol
Exact Mass636.31
IUPAC Name3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(-c2cnc(NC(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(C(=O)NCCOCCO)c3)nc2)cc1C
InChIInChI=1S/C36H40N6O5/c1-24-9-10-26(19-25(24)2)29-22-38-36(39-23-29)41-35(46)31-21-30(42-14-4-3-5-15-42)11-12-32(31)40-34(45)28-8-6-7-27(20-28)33(44)37-13-17-47-18-16-43/h6-12,19-23,43H,3-5,13-18H2,1-2H3,(H,37,44)(H,40,45)(H,38,39,41,46)
InChIKeyBMDQSAFCMUCHOM-UHFFFAOYSA-N
XLogP4.99
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56602396
3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrazin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56601792
N-(2,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108798
3-methoxy-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42039924
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285
3-N-(2-methoxyethyl)-5-N-(4-piperidin-1-ylphenyl)pyridine-3,5-dicarboxamide
CID 109103527
1-N-butyl-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109051202
2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 123997933
2-[(3-cyanobenzoyl)amino]-5-piperidin-1-ylbenzamide
CID 167822035
N-[2-[[(E)-1H-imidazol-2-ylmethylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]-3,4-dimethoxybenzamide
CID 135702971
3-[(2-fluorobenzoyl)amino]-4-methyl-N-(5-piperidin-1-yl-2-pyridinyl)benzamide
CID 78878150
3-N-(3,4-dimethylphenyl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052570

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide (CID 56599398) is 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide is Cc1ccc(-c2cnc(NC(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(C(=O)NCCOCCO)c3)nc2)cc1C.
What is the InChIKey of 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is BMDQSAFCMUCHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O5/c1-24-9-10-26(19-25(24)2)29-22-38-36(39-23-29)41-35(46)31-21-30(42-14-4-3-5-15-42)11-12-32(31)40-34(45)28-8-6-7-27(20-28)33(44)37-13-17-47-18-16-43/h6-12,19-23,43H,3-5,13-18H2,1-2H3,(H,37,44)(H,40,45)(H,38,39,41,46).
What are the key properties of 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide?
3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 636.75 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 56599398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).