3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide

C21H27N3O4 — CID 4787954

IUPAC3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)c1
InChIInChI=1S/C21H27N3O4/c1-14(2)19(21(26)23-10-8-16-7-5-6-9-22-16)24-20(25)15-11-17(27-3)13-18(12-15)28-4/h5-7,9,11-14,19H,8,10H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyYLBWMUFQLPITFX-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.21
Rot. Bonds9

About 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide

3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide (PubChem CID 4787954) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide
PubChem CID4787954
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)c1
InChIInChI=1S/C21H27N3O4/c1-14(2)19(21(26)23-10-8-16-7-5-6-9-22-16)24-20(25)15-11-17(27-3)13-18(12-15)28-4/h5-7,9,11-14,19H,8,10H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyYLBWMUFQLPITFX-UHFFFAOYSA-N
XLogP2.21
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N1-(2,4-Dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl)oxalamide
CID 11739408
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
ROCK inhibitor-2
CID 51003130
N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]pyrazine-2-carboxamide
CID 6498566
3,5-dimethoxy-N-(8-quinolinyl)benzamide
CID 835394
3-methoxy-N-(pyridin-3-yl)benzamide
CID 777049
3,4,5-trimethoxy-N-3-pyridylbenzamide
CID 678080
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-3-yl)propanamide
CID 23648324
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-4-yl)propanamide
CID 23648325
N'-(3,5-dimethoxybenzoyl)pyridine-4-carbohydrazide
CID 773379
2,6-dimethoxy-N-pyridin-3-ylbenzamide
CID 825635

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide (CID 4787954) is 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide is COc1cc(OC)cc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide?
The InChIKey is YLBWMUFQLPITFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)19(21(26)23-10-8-16-7-5-6-9-22-16)24-20(25)15-11-17(27-3)13-18(12-15)28-4/h5-7,9,11-14,19H,8,10H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide?
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide has a molecular weight of 385.46 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]benzamide is sourced from PubChem (CID 4787954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).