(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

C25H35N3O3+2 — CID 9459710

IUPAC(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H33N3O3/c1-20(25(29)26-19-22-11-12-23(30-2)24(18-22)31-3)28-16-14-27(15-17-28)13-7-10-21-8-5-4-6-9-21/h4-12,18,20H,13-17,19H2,1-3H3,(H,26,29)/p+2/b10-7+/t20-/m1/s1
InChIKeyNFAMJJQMPZITMB-JRMCHAMMSA-P
MW425.57 g/mol
LogP0.21
Rot. Bonds9

About (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide

(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9459710) has the molecular formula C25H35N3O3+2 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9459710
Molecular FormulaC25H35N3O3+2
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H33N3O3/c1-20(25(29)26-19-22-11-12-23(30-2)24(18-22)31-3)28-16-14-27(15-17-28)13-7-10-21-8-5-4-6-9-21/h4-12,18,20H,13-17,19H2,1-3H3,(H,26,29)/p+2/b10-7+/t20-/m1/s1
InChIKeyNFAMJJQMPZITMB-JRMCHAMMSA-P
XLogP0.21
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9402103
(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9262311
(2R)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774461
(2S)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774459
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459711
(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8549367
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445560
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459572
2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 7439541
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459783

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide (CID 9459710) is (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(CNC(=O)[C@@H](C)[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)cc1OC.
What is the InChIKey of (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is NFAMJJQMPZITMB-JRMCHAMMSA-P. The full InChI is InChI=1S/C25H33N3O3/c1-20(25(29)26-19-22-11-12-23(30-2)24(18-22)31-3)28-16-14-27(15-17-28)13-7-10-21-8-5-4-6-9-21/h4-12,18,20H,13-17,19H2,1-3H3,(H,26,29)/p+2/b10-7+/t20-/m1/s1.
What are the key properties of (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 425.57 g/mol, XLogP of 0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9459710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).