2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide

C27H35N3O3 — CID 93196567

IUPAC2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
SMILESCc1cccc(C(=O)N2CCC([C@H](NC(=O)c3ccccc3C)C(=O)NCC(C)C)CC2)c1
InChIInChI=1S/C27H35N3O3/c1-18(2)17-28-26(32)24(29-25(31)23-11-6-5-9-20(23)4)21-12-14-30(15-13-21)27(33)22-10-7-8-19(3)16-22/h5-11,16,18,21,24H,12-15,17H2,1-4H3,(H,28,32)(H,29,31)/t24-/m0/s1
InChIKeyAHVPMKNEHWNOOK-DEOSSOPVSA-N
MW449.60 g/mol
LogP3.73
Rot. Bonds7

About 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide

2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide (PubChem CID 93196567) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
PubChem CID93196567
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
SMILESCc1cccc(C(=O)N2CCC([C@H](NC(=O)c3ccccc3C)C(=O)NCC(C)C)CC2)c1
InChIInChI=1S/C27H35N3O3/c1-18(2)17-28-26(32)24(29-25(31)23-11-6-5-9-20(23)4)21-12-14-30(15-13-21)27(33)22-10-7-8-19(3)16-22/h5-11,16,18,21,24H,12-15,17H2,1-4H3,(H,28,32)(H,29,31)/t24-/m0/s1
InChIKeyAHVPMKNEHWNOOK-DEOSSOPVSA-N
XLogP3.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46019117
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019114
2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]benzamide
CID 93198002
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196564
2-chloro-N-[(1R)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 93197220
2-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46019107
2-chloro-N-[(1R)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 93197204
2-methyl-N-[1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]propanamide
CID 46031954
2-chloro-N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46019378
N-[(1R)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-4-methylbenzamide
CID 93199679
N-[(1R)-1-(1-benzoylpiperidin-4-yl)-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196580
3-methyl-N-[1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]butanamide
CID 46032262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide?
The IUPAC name of 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide (CID 93196567) is 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide is Cc1cccc(C(=O)N2CCC([C@H](NC(=O)c3ccccc3C)C(=O)NCC(C)C)CC2)c1.
What is the InChIKey of 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide?
The InChIKey is AHVPMKNEHWNOOK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18(2)17-28-26(32)24(29-25(31)23-11-6-5-9-20(23)4)21-12-14-30(15-13-21)27(33)22-10-7-8-19(3)16-22/h5-11,16,18,21,24H,12-15,17H2,1-4H3,(H,28,32)(H,29,31)/t24-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide?
2-methyl-N-[(1S)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide has a molecular weight of 449.60 g/mol, XLogP of 3.73, 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)-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 93196567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).