2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide

C25H27N3O3 — CID 94016159

IUPAC2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1
InChIInChI=1S/C25H27N3O3/c1-17(2)20-10-5-7-13-23(20)31-18(3)24(29)28-22-12-6-4-11-21(22)25(30)27-16-19-9-8-14-26-15-19/h4-15,17-18H,16H2,1-3H3,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyFJYBSCRMQVMCAN-SFHVURJKSA-N
MW417.51 g/mol
LogP4.54
Rot. Bonds8

About 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide

2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 94016159) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID94016159
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1
InChIInChI=1S/C25H27N3O3/c1-17(2)20-10-5-7-13-23(20)31-18(3)24(29)28-22-12-6-4-11-21(22)25(30)27-16-19-9-8-14-26-15-19/h4-15,17-18H,16H2,1-3H3,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyFJYBSCRMQVMCAN-SFHVURJKSA-N
XLogP4.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methoxyphenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 6498921
2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 40696532
N-(2-methylpropyl)-2-[2-(2-propan-2-ylphenoxy)propanoylamino]benzamide
CID 43875587
2-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 94876781
N-[[3-[2-(2-propan-2-ylphenoxy)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108926320
N-benzyl-2-[[(2R)-2-phenoxypropanoyl]amino]benzamide
CID 7369012
2-[[2-(2-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 6459085
(2R)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636193
(2S)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636194
N'-(2-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 108500421
N-[(2S)-2-hydroxypropyl]-N'-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]oxamide
CID 51815485
2-(4-aminopentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 120565146

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide (CID 94016159) is 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide is CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(=O)NCc1cccnc1.
What is the InChIKey of 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is FJYBSCRMQVMCAN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17(2)20-10-5-7-13-23(20)31-18(3)24(29)28-22-12-6-4-11-21(22)25(30)27-16-19-9-8-14-26-15-19/h4-15,17-18H,16H2,1-3H3,(H,27,30)(H,28,29)/t18-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 417.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 94016159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).