(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C22H30ClN3O2+2 — CID 9266129

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2cccc(C)c2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-16-5-4-6-18(13-16)15-25-9-11-26(12-10-25)17(2)22(27)24-20-14-19(23)7-8-21(20)28-3/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,24,27)/p+2/t17-/m0/s1
InChIKeyHLZPGDLUUMZZFC-KRWDZBQOSA-P
MW403.95 g/mol
LogP0.97
Rot. Bonds6

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9266129) has the molecular formula C22H30ClN3O2+2 and a molecular weight of 403.95 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9266129
Molecular FormulaC22H30ClN3O2+2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2cccc(C)c2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-16-5-4-6-18(13-16)15-25-9-11-26(12-10-25)17(2)22(27)24-20-14-19(23)7-8-21(20)28-3/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,24,27)/p+2/t17-/m0/s1
InChIKeyHLZPGDLUUMZZFC-KRWDZBQOSA-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-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774511
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 9275287
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8774385
(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-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9266129) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2cccc(C)c2)CC1.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is HLZPGDLUUMZZFC-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H28ClN3O2/c1-16-5-4-6-18(13-16)15-25-9-11-26(12-10-25)17(2)22(27)24-20-14-19(23)7-8-21(20)28-3/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,24,27)/p+2/t17-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]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 (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9266129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).