2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide

C23H35N3O3 — CID 93197964

IUPAC2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide
SMILESCCC(=O)N1CCC([C@H](NC(=O)c2ccccc2C)C(=O)N[C@@H](C)C(C)C)CC1
InChIInChI=1S/C23H35N3O3/c1-6-20(27)26-13-11-18(12-14-26)21(23(29)24-17(5)15(2)3)25-22(28)19-10-8-7-9-16(19)4/h7-10,15,17-18,21H,6,11-14H2,1-5H3,(H,24,29)(H,25,28)/t17-,21-/m0/s1
InChIKeyXLUBGBLOOONKFY-UWJYYQICSA-N
MW401.55 g/mol
LogP2.90
Rot. Bonds7

About 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide

2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide (PubChem CID 93197964) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide
PubChem CID93197964
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide
SMILESCCC(=O)N1CCC([C@H](NC(=O)c2ccccc2C)C(=O)N[C@@H](C)C(C)C)CC1
InChIInChI=1S/C23H35N3O3/c1-6-20(27)26-13-11-18(12-14-26)21(23(29)24-17(5)15(2)3)25-22(28)19-10-8-7-9-16(19)4/h7-10,15,17-18,21H,6,11-14H2,1-5H3,(H,24,29)(H,25,28)/t17-,21-/m0/s1
InChIKeyXLUBGBLOOONKFY-UWJYYQICSA-N
XLogP2.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide
CID 93199555
2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]benzamide
CID 93198002
N-[2-(butan-2-ylamino)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019617
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197838
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-2-methylbenzamide
CID 42840332
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 97496251
2-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46019107
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-methylbenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200287
N-[1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 42840222
2-methyl-N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93196510
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
N-[1-(1-benzoylpiperidin-4-yl)-2-(3-methylbutan-2-ylamino)-2-oxoethyl]benzamide
CID 42840462

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide (CID 93197964) is 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide is CCC(=O)N1CCC([C@H](NC(=O)c2ccccc2C)C(=O)N[C@@H](C)C(C)C)CC1.
What is the InChIKey of 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is XLUBGBLOOONKFY-UWJYYQICSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-6-20(27)26-13-11-18(12-14-26)21(23(29)24-17(5)15(2)3)25-22(28)19-10-8-7-9-16(19)4/h7-10,15,17-18,21H,6,11-14H2,1-5H3,(H,24,29)(H,25,28)/t17-,21-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide?
2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 401.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 93197964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).