N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide

C24H38N4O2 — CID 9435295

IUPACN-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN([C@@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1C
InChIInChI=1S/C24H38N4O2/c1-17-13-18(2)15-28(14-17)24(30)21(5)27-11-9-26(10-12-27)16-23(29)25-22-8-6-7-19(3)20(22)4/h6-8,17-18,21H,9-16H2,1-5H3,(H,25,29)/t17-,18-,21-/m0/s1
InChIKeyCRDBMSBESPVYRF-WFXMLNOXSA-N
MW414.59 g/mol
LogP2.75
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide (PubChem CID 9435295) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide
PubChem CID9435295
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN([C@@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1C
InChIInChI=1S/C24H38N4O2/c1-17-13-18(2)15-28(14-17)24(30)21(5)27-11-9-26(10-12-27)16-23(29)25-22-8-6-7-19(3)20(22)4/h6-8,17-18,21H,9-16H2,1-5H3,(H,25,29)/t17-,18-,21-/m0/s1
InChIKeyCRDBMSBESPVYRF-WFXMLNOXSA-N
XLogP2.75
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 51731001
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8694603
(2S)-N-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8711915
2-[4-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9435978
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435301
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-methylpropanamide
CID 30620685
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]acetamide
CID 8929916
(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932124
(2S)-2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 30736001
N-(2,3-dimethylphenyl)-2-[4-(2-ethylbutanoyl)piperazin-1-yl]acetamide
CID 34983496
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37191936
2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 136558089

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide (CID 9435295) is N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN([C@@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide?
The InChIKey is CRDBMSBESPVYRF-WFXMLNOXSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-17-13-18(2)15-28(14-17)24(30)21(5)27-11-9-26(10-12-27)16-23(29)25-22-8-6-7-19(3)20(22)4/h6-8,17-18,21H,9-16H2,1-5H3,(H,25,29)/t17-,18-,21-/m0/s1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide has a molecular weight of 414.59 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9435295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).