(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone

C24H33N3O3+2 — CID 9130673

IUPAC(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@H](C(=O)N3CCOCC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-29-22-9-7-20(8-10-22)19-25-11-13-26(14-12-25)23(21-5-3-2-4-6-21)24(28)27-15-17-30-18-16-27/h2-10,23H,11-19H2,1H3/p+2/t23-/m0/s1
InChIKeyVOIPDVIZIHQQKL-QHCPKHFHSA-P
MW411.55 g/mol
LogP-0.42
Rot. Bonds6

About (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone

(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone (PubChem CID 9130673) has the molecular formula C24H33N3O3+2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone
PubChem CID9130673
Molecular FormulaC24H33N3O3+2
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@H](C(=O)N3CCOCC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-29-22-9-7-20(8-10-22)19-25-11-13-26(14-12-25)23(21-5-3-2-4-6-21)24(28)27-15-17-30-18-16-27/h2-10,23H,11-19H2,1H3/p+2/t23-/m0/s1
InChIKeyVOIPDVIZIHQQKL-QHCPKHFHSA-P
XLogP-0.42
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
13-[(4-methoxyphenyl)methyl]-1,4,7,10-tetraoxa-13-azoniacyclopentadecane
CID 7065404
(2S)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 8856325
N-[(S)-(4-methoxyphenyl)-phenylmethyl]morpholine-4-carboxamide
CID 94513081
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
4-methoxy-N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]benzenesulfonamide
CID 110286966
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one
CID 9077269
(2S)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 30624445
3,3-bis(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 110673887
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone (CID 9130673) is (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone is COc1ccc(C[NH+]2CC[NH+]([C@H](C(=O)N3CCOCC3)c3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is VOIPDVIZIHQQKL-QHCPKHFHSA-P. The full InChI is InChI=1S/C24H31N3O3/c1-29-22-9-7-20(8-10-22)19-25-11-13-26(14-12-25)23(21-5-3-2-4-6-21)24(28)27-15-17-30-18-16-27/h2-10,23H,11-19H2,1H3/p+2/t23-/m0/s1.
What are the key properties of (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone?
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 411.55 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 9130673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).