(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one

C22H26ClN2O4+ — CID 7409237

IUPAC(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25ClN2O4/c1-15-11-18(23)4-6-19(15)29-16(2)22(26)25-9-7-24(8-10-25)13-17-3-5-20-21(12-17)28-14-27-20/h3-6,11-12,16H,7-10,13-14H2,1-2H3/p+1/t16-/m0/s1
InChIKeyKZZWQARPRYJJFF-INIZCTEOSA-O
MW417.91 g/mol
LogP2.07
Rot. Bonds5

About (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one (PubChem CID 7409237) has the molecular formula C22H26ClN2O4+ and a molecular weight of 417.91 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
PubChem CID7409237
Molecular FormulaC22H26ClN2O4+
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25ClN2O4/c1-15-11-18(23)4-6-19(15)29-16(2)22(26)25-9-7-24(8-10-25)13-17-3-5-20-21(12-17)28-14-27-20/h3-6,11-12,16H,7-10,13-14H2,1-2H3/p+1/t16-/m0/s1
InChIKeyKZZWQARPRYJJFF-INIZCTEOSA-O
XLogP2.07
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 4747844
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 6981454
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94019495
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2862496
2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 166477295
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 129003108

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one (CID 7409237) is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The InChIKey is KZZWQARPRYJJFF-INIZCTEOSA-O. The full InChI is InChI=1S/C22H25ClN2O4/c1-15-11-18(23)4-6-19(15)29-16(2)22(26)25-9-7-24(8-10-25)13-17-3-5-20-21(12-17)28-14-27-20/h3-6,11-12,16H,7-10,13-14H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one has a molecular weight of 417.91 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one is sourced from PubChem (CID 7409237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).