(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide

C24H35N3O3+2 — CID 8871618

IUPAC(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1)c1ccccc1
InChIInChI=1S/C24H33N3O3/c1-5-27(21-9-7-6-8-10-21)24(28)19(2)26-15-13-25(14-16-26)18-20-11-12-22(29-3)23(17-20)30-4/h6-12,17,19H,5,13-16,18H2,1-4H3/p+2/t19-/m0/s1
InChIKeySFNAVVHMTDYMSG-IBGZPJMESA-P
MW413.56 g/mol
LogP0.43
Rot. Bonds8

About (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide

(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide (PubChem CID 8871618) has the molecular formula C24H35N3O3+2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
PubChem CID8871618
Molecular FormulaC24H35N3O3+2
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1)c1ccccc1
InChIInChI=1S/C24H33N3O3/c1-5-27(21-9-7-6-8-10-21)24(28)19(2)26-15-13-25(14-16-26)18-20-11-12-22(29-3)23(17-20)30-4/h6-12,17,19H,5,13-16,18H2,1-4H3/p+2/t19-/m0/s1
InChIKeySFNAVVHMTDYMSG-IBGZPJMESA-P
XLogP0.43
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8829175
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8872045
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8721262
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
(2R)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774461
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721092
(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774459
N-[(3,4-dimethoxyphenyl)methyl]-N'-ethyl-N'-phenyloxamide
CID 108985887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide (CID 8871618) is (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide is CCN(C(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide?
The InChIKey is SFNAVVHMTDYMSG-IBGZPJMESA-P. The full InChI is InChI=1S/C24H33N3O3/c1-5-27(21-9-7-6-8-10-21)24(28)19(2)26-15-13-25(14-16-26)18-20-11-12-22(29-3)23(17-20)30-4/h6-12,17,19H,5,13-16,18H2,1-4H3/p+2/t19-/m0/s1.
What are the key properties of (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide?
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide has a molecular weight of 413.56 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide is sourced from PubChem (CID 8871618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).