(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one

C22H27ClN2O3 — CID 137337187

IUPAC(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one
SMILESCCCOc1cc(Cl)c(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)cc1OC
InChIInChI=1S/C22H27ClN2O3/c1-3-9-28-21-12-19(23)17(11-20(21)27-2)13-25-14-18(24-22(26)15-25)10-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeySUJPPVNUQCKNRR-SFHVURJKSA-N
MW402.92 g/mol
LogP3.68
Rot. Bonds8

About (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one

(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one (PubChem CID 137337187) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one
PubChem CID137337187
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one
SMILESCCCOc1cc(Cl)c(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)cc1OC
InChIInChI=1S/C22H27ClN2O3/c1-3-9-28-21-12-19(23)17(11-20(21)27-2)13-25-14-18(24-22(26)15-25)10-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeySUJPPVNUQCKNRR-SFHVURJKSA-N
XLogP3.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one
CID 137342572
(6S)-6-benzyl-4-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 137338513
3-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 137341207
1-[[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]piperazine
CID 117495710
4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45162280
(6R)-4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-hydroxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26219722
(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135094383
[(3R)-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]morpholin-3-yl]methanol
CID 99935125
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-benzyl-3-(4,5-dichloro-2-methoxyphenyl)pyrrolidine
CID 156722768
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 66530787
methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
CID 57025518

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one (CID 137337187) is (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one is CCCOc1cc(Cl)c(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)cc1OC.
What is the InChIKey of (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one?
The InChIKey is SUJPPVNUQCKNRR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-3-9-28-21-12-19(23)17(11-20(21)27-2)13-25-14-18(24-22(26)15-25)10-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one has a molecular weight of 402.92 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 137337187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).