2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide

C23H38N4O2 — CID 8834464

IUPAC2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide
SMILESCC[C@H](C)c1ccc([C@H](NCC(=O)N2CCN(CC(=O)NC)CC2)C(C)C)cc1
InChIInChI=1S/C23H38N4O2/c1-6-18(4)19-7-9-20(10-8-19)23(17(2)3)25-15-22(29)27-13-11-26(12-14-27)16-21(28)24-5/h7-10,17-18,23,25H,6,11-16H2,1-5H3,(H,24,28)/t18-,23+/m0/s1
InChIKeyNWPKTBSIVWZDTI-FDDCHVKYSA-N
MW402.58 g/mol
LogP2.38
Rot. Bonds9

About 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide

2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 8834464) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide
PubChem CID8834464
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide
SMILESCC[C@H](C)c1ccc([C@H](NCC(=O)N2CCN(CC(=O)NC)CC2)C(C)C)cc1
InChIInChI=1S/C23H38N4O2/c1-6-18(4)19-7-9-20(10-8-19)23(17(2)3)25-15-22(29)27-13-11-26(12-14-27)16-21(28)24-5/h7-10,17-18,23,25H,6,11-16H2,1-5H3,(H,24,28)/t18-,23+/m0/s1
InChIKeyNWPKTBSIVWZDTI-FDDCHVKYSA-N
XLogP2.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]acetyl]piperazin-1-yl]acetamide
CID 8923687
N-tert-butyl-2-[4-[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]acetyl]piperazin-1-yl]acetamide
CID 8992613
2-[[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8834502
2-[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]-N-(cyclopropylcarbamoyl)acetamide
CID 8834404
2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]-N-(ethylcarbamoyl)acetamide
CID 8834223
[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8834460
2-[[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 8834658
2-[4-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8636098
2-[4-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8636105
2-[[2-methyl-1-(4-propylphenyl)propyl]amino]-1-morpholin-4-ylethanone
CID 78818405
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 18150327
2-[4-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propylacetamide
CID 8636945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide (CID 8834464) is 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide is CC[C@H](C)c1ccc([C@H](NCC(=O)N2CCN(CC(=O)NC)CC2)C(C)C)cc1.
What is the InChIKey of 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is NWPKTBSIVWZDTI-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-6-18(4)19-7-9-20(10-8-19)23(17(2)3)25-15-22(29)27-13-11-26(12-14-27)16-21(28)24-5/h7-10,17-18,23,25H,6,11-16H2,1-5H3,(H,24,28)/t18-,23+/m0/s1.
What are the key properties of 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 402.58 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]acetyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 8834464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).