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

C22H30ClN3O2+2 — CID 9275287

IUPAC(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-16-13-20(21(28-3)14-19(16)23)24-22(27)17(2)26-11-9-25(10-12-26)15-18-7-5-4-6-8-18/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,24,27)/p+2/t17-/m1/s1
InChIKeySTTMNJSDPHOAAS-QGZVFWFLSA-P
MW403.95 g/mol
LogP0.97
Rot. Bonds6

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

(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide (PubChem CID 9275287) has the molecular formula C22H30ClN3O2+2 and a molecular weight of 403.95 g/mol. Its IUPAC name is (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
PubChem CID9275287
Molecular FormulaC22H30ClN3O2+2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-16-13-20(21(28-3)14-19(16)23)24-22(27)17(2)26-11-9-25(10-12-26)15-18-7-5-4-6-8-18/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,24,27)/p+2/t17-/m1/s1
InChIKeySTTMNJSDPHOAAS-QGZVFWFLSA-P
XLogP0.97
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9275231
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 17427883
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(1-phenylethyl)urea
CID 108988820
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide (CID 9275287) is (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide is COc1cc(Cl)c(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-(4-chloro-2-methoxy-5-methylphenyl)propanamide?
The InChIKey is STTMNJSDPHOAAS-QGZVFWFLSA-P. The full InChI is InChI=1S/C22H28ClN3O2/c1-16-13-20(21(28-3)14-19(16)23)24-22(27)17(2)26-11-9-25(10-12-26)15-18-7-5-4-6-8-18/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,24,27)/p+2/t17-/m1/s1.
What are the key properties of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide?
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide has a molecular weight of 403.95 g/mol, XLogP of 0.97, 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-(4-chloro-2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 9275287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).