N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C26H34N4O3 — CID 30457115

IUPACN-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)C(C)C
InChIInChI=1S/C26H34N4O3/c1-19(2)24(28-25(32)22-12-8-7-9-20(22)3)26(33)30-15-13-29(14-16-30)18-23(31)27-17-21-10-5-4-6-11-21/h4-12,19,24H,13-18H2,1-3H3,(H,27,31)(H,28,32)/t24-/m0/s1
InChIKeyAEFKSNPODMJDEP-DEOSSOPVSA-N
MW450.58 g/mol
LogP2.21
Rot. Bonds8

About N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 30457115) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID30457115
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)C(C)C
InChIInChI=1S/C26H34N4O3/c1-19(2)24(28-25(32)22-12-8-7-9-20(22)3)26(33)30-15-13-29(14-16-30)18-23(31)27-17-21-10-5-4-6-11-21/h4-12,19,24H,13-18H2,1-3H3,(H,27,31)(H,28,32)/t24-/m0/s1
InChIKeyAEFKSNPODMJDEP-DEOSSOPVSA-N
XLogP2.21
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55495370
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55495610
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 9226292
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 30214326
2-methyl-N-[(2R)-3-methyl-1-oxo-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 30214324
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-benzylacetamide
CID 119840188
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
N-[2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 18140475
methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78779880

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 30457115) is N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@H](C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)C(C)C.
What is the InChIKey of N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is AEFKSNPODMJDEP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-19(2)24(28-25(32)22-12-8-7-9-20(22)3)26(33)30-15-13-29(14-16-30)18-23(31)27-17-21-10-5-4-6-11-21/h4-12,19,24H,13-18H2,1-3H3,(H,27,31)(H,28,32)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 450.58 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 30457115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).