N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane

C29H41N3O2 — CID 143178492

IUPACN-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane
SMILESCC.CC(=O)N(C)CC(Cc1ccccc1)C(O)(c1cccnc1)c1cccnc1.CCCC
InChIInChI=1S/C23H25N3O2.C4H10.C2H6/c1-18(27)26(2)17-22(14-19-8-4-3-5-9-19)23(28,20-10-6-12-24-15-20)21-11-7-13-25-16-21;1-3-4-2;1-2/h3-13,15-16,22,28H,14,17H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyLIWBSXGNPDQROO-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.88
Rot. Bonds8

About N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane

N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane (PubChem CID 143178492) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane.

Molecular Properties

Compound NameN-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane
PubChem CID143178492
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC NameN-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane
SMILESCC.CC(=O)N(C)CC(Cc1ccccc1)C(O)(c1cccnc1)c1cccnc1.CCCC
InChIInChI=1S/C23H25N3O2.C4H10.C2H6/c1-18(27)26(2)17-22(14-19-8-4-3-5-9-19)23(28,20-10-6-12-24-15-20)21-11-7-13-25-16-21;1-3-4-2;1-2/h3-13,15-16,22,28H,14,17H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyLIWBSXGNPDQROO-UHFFFAOYSA-N
XLogP5.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-(dimethylamino)-1,1-diphenylpropan-1-ol;hydrochloride
CID 117067679
2-amino-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 43563682
2-(ethylamino)-2-phenyl-1,1-dipyridin-3-ylethanol
CID 66962752
(2R,3R)-3-benzyl-4-(dimethylamino)-2-phenylbutan-2-ol
CID 125467628
2-[acetyl(propan-2-yl)amino]-2-pyridin-3-ylpropanoic acid
CID 63704055
2-methyl-3-pyridin-3-ylpentan-3-ol
CID 60924070
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
3-hydroxy-3-methyl-2-phenyl-2-pyridin-3-ylpentanoic acid
CID 68961783
(1R)-2-phenyl-1-pyridin-3-ylethanol
CID 93312258
(3R)-3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 7200717
3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 4912937
N-acetyl-N-[2-benzyl-3-(diacetylamino)propyl]acetamide
CID 10544561

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane?
The IUPAC name of N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane (CID 143178492) is N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane.
What is the SMILES notation for N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane?
The canonical SMILES for N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane is CC.CC(=O)N(C)CC(Cc1ccccc1)C(O)(c1cccnc1)c1cccnc1.CCCC.
What is the InChIKey of N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane?
The InChIKey is LIWBSXGNPDQROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C4H10.C2H6/c1-18(27)26(2)17-22(14-19-8-4-3-5-9-19)23(28,20-10-6-12-24-15-20)21-11-7-13-25-16-21;1-3-4-2;1-2/h3-13,15-16,22,28H,14,17H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane?
N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane has a molecular weight of 463.67 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-3-hydroxy-3,3-dipyridin-3-ylpropyl)-N-methylacetamide;butane;ethane is sourced from PubChem (CID 143178492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).