(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide

C22H31N3O2+2 — CID 9275219

IUPAC(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O2/c1-17-9-10-21(27-3)20(15-17)23-22(26)18(2)25-13-11-24(12-14-25)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H,23,26)/p+2/t18-/m1/s1
InChIKeyAZCQARHCOOHDKE-GOSISDBHSA-P
MW369.51 g/mol
LogP0.31
Rot. Bonds6

About (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide

(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 9275219) has the molecular formula C22H31N3O2+2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID9275219
Molecular FormulaC22H31N3O2+2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O2/c1-17-9-10-21(27-3)20(15-17)23-22(26)18(2)25-13-11-24(12-14-25)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H,23,26)/p+2/t18-/m1/s1
InChIKeyAZCQARHCOOHDKE-GOSISDBHSA-P
XLogP0.31
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9249893
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495106
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445490
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide (CID 9275219) is (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is AZCQARHCOOHDKE-GOSISDBHSA-P. The full InChI is InChI=1S/C22H29N3O2/c1-17-9-10-21(27-3)20(15-17)23-22(26)18(2)25-13-11-24(12-14-25)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H,23,26)/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide?
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 369.51 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 9275219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).