N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide

C21H30N4O3 — CID 70167603

IUPACN-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CC(=O)N1CCN(C(C)=O)C[C@@H]1CN1CCCC1
InChIInChI=1S/C21H30N4O3/c1-16(26)22-20-8-4-3-7-18(20)13-21(28)25-12-11-24(17(2)27)15-19(25)14-23-9-5-6-10-23/h3-4,7-8,19H,5-6,9-15H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyHLNKCXODCASWHR-IBGZPJMESA-N
MW386.50 g/mol
LogP1.34
Rot. Bonds5

About N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide

N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide (PubChem CID 70167603) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
PubChem CID70167603
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1CC(=O)N1CCN(C(C)=O)C[C@@H]1CN1CCCC1
InChIInChI=1S/C21H30N4O3/c1-16(26)22-20-8-4-3-7-18(20)13-21(28)25-12-11-24(17(2)27)15-19(25)14-23-9-5-6-10-23/h3-4,7-8,19H,5-6,9-15H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyHLNKCXODCASWHR-IBGZPJMESA-N
XLogP1.34
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(2-nitrophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 22285844
methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 70166921
2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide
CID 57109114
1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 22285821
1-(4-acetyl-2-benzylpiperazin-1-yl)propan-1-one
CID 110477513
1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 14810975
N-[2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenyl]acetamide
CID 66419821
(2S)-4-acetyl-1-[2-(2-fluorophenyl)acetyl]piperazine-2-carboxamide
CID 95811272
4-acetyl-N-methyl-1-(2-phenylacetyl)piperazine-2-carboxamide
CID 110257743
but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 70362034
N-[2-(2-methylprop-2-enyl)phenyl]acetamide
CID 102600118
methyl (3R)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294338

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide?
The IUPAC name of N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide (CID 70167603) is N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide?
The canonical SMILES for N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide is CC(=O)Nc1ccccc1CC(=O)N1CCN(C(C)=O)C[C@@H]1CN1CCCC1.
What is the InChIKey of N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide?
The InChIKey is HLNKCXODCASWHR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16(26)22-20-8-4-3-7-18(20)13-21(28)25-12-11-24(17(2)27)15-19(25)14-23-9-5-6-10-23/h3-4,7-8,19H,5-6,9-15H2,1-2H3,(H,22,26)/t19-/m0/s1.
What are the key properties of N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide?
N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2S)-4-acetyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide is sourced from PubChem (CID 70167603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).