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

C24H33N3O4+2 — CID 8721092

IUPAC(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1OC
InChIInChI=1S/C24H31N3O4/c1-17(24(29)25-21-8-6-20(7-9-21)18(2)28)27-13-11-26(12-14-27)16-19-5-10-22(30-3)23(15-19)31-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,25,29)/p+2/t17-/m0/s1
InChIKeySPAHEIBMUQSVPV-KRWDZBQOSA-P
MW427.55 g/mol
LogP0.22
Rot. Bonds8

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

(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8721092) has the molecular formula C24H33N3O4+2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8721092
Molecular FormulaC24H33N3O4+2
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1OC
InChIInChI=1S/C24H31N3O4/c1-17(24(29)25-21-8-6-20(7-9-21)18(2)28)27-13-11-26(12-14-27)16-19-5-10-22(30-3)23(15-19)31-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,25,29)/p+2/t17-/m0/s1
InChIKeySPAHEIBMUQSVPV-KRWDZBQOSA-P
XLogP0.22
TPSA73.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130126
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 8719741
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274984
(2R)-N-(4-acetylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896665
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7765594
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
(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
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 8721092) is (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1OC.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is SPAHEIBMUQSVPV-KRWDZBQOSA-P. The full InChI is InChI=1S/C24H31N3O4/c1-17(24(29)25-21-8-6-20(7-9-21)18(2)28)27-13-11-26(12-14-27)16-19-5-10-22(30-3)23(15-19)31-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,25,29)/p+2/t17-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 427.55 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8721092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).