(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide

C25H34N4O2 — CID 9266337

IUPAC(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
SMILESCc1cccc(CN2CCN([C@@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C25H34N4O2/c1-18-7-5-10-22(15-18)17-28-11-13-29(14-12-28)21(4)25(31)26-16-23(30)27-24-19(2)8-6-9-20(24)3/h5-10,15,21H,11-14,16-17H2,1-4H3,(H,26,31)(H,27,30)/t21-/m0/s1
InChIKeyPBOLALGHXDAWAL-NRFANRHFSA-N
MW422.57 g/mol
LogP2.87
Rot. Bonds7

About (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide

(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 9266337) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
PubChem CID9266337
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
SMILESCc1cccc(CN2CCN([C@@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)CC2)c1
InChIInChI=1S/C25H34N4O2/c1-18-7-5-10-22(15-18)17-28-11-13-29(14-12-28)21(4)25(31)26-16-23(30)27-24-19(2)8-6-9-20(24)3/h5-10,15,21H,11-14,16-17H2,1-4H3,(H,26,31)(H,27,30)/t21-/m0/s1
InChIKeyPBOLALGHXDAWAL-NRFANRHFSA-N
XLogP2.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266339
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9266285
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2R)-2-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9033789
(2R)-2-(azepan-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032994
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-enylpropanamide
CID 34892541
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
N-[4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanoyl]phenyl]acetamide
CID 42916797
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46807813

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide (CID 9266337) is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide is Cc1cccc(CN2CCN([C@@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)CC2)c1.
What is the InChIKey of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is PBOLALGHXDAWAL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-18-7-5-10-22(15-18)17-28-11-13-29(14-12-28)21(4)25(31)26-16-23(30)27-24-19(2)8-6-9-20(24)3/h5-10,15,21H,11-14,16-17H2,1-4H3,(H,26,31)(H,27,30)/t21-/m0/s1.
What are the key properties of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 422.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 9266337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).