1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone

C21H31N3O3 — CID 98788015

IUPAC1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)[C@@H](C)C1
InChIInChI=1S/C21H31N3O3/c1-15-11-23(18(4)25)9-10-24(15)21(26)20-7-5-19(6-8-20)14-22-12-16(2)27-17(3)13-22/h5-8,15-17H,9-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyDPQXAMLNYUGFKX-ULQDDVLXSA-N
MW373.50 g/mol
LogP1.99
Rot. Bonds3

About 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone

1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone (PubChem CID 98788015) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone
PubChem CID98788015
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)[C@@H](C)C1
InChIInChI=1S/C21H31N3O3/c1-15-11-23(18(4)25)9-10-24(15)21(26)20-7-5-19(6-8-20)14-22-12-16(2)27-17(3)13-22/h5-8,15-17H,9-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyDPQXAMLNYUGFKX-ULQDDVLXSA-N
XLogP1.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55623264
1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 74138603
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 124694666
[(2S)-2-(aminomethyl)piperidin-1-yl]-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 124694657
methyl (2S)-1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]pyrrolidine-2-carboxylate
CID 124829290
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 167833927
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 125153505
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540253
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 55845372
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone (CID 98788015) is 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone?
The InChIKey is DPQXAMLNYUGFKX-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15-11-23(18(4)25)9-10-24(15)21(26)20-7-5-19(6-8-20)14-22-12-16(2)27-17(3)13-22/h5-8,15-17H,9-14H2,1-4H3/t15-,16-,17-/m0/s1.
What are the key properties of 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone?
1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone has a molecular weight of 373.50 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 98788015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).