(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide

C26H30N3O2+ — CID 2100076

IUPAC(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
SMILESCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C26H29N3O2/c1-20(28-16-18-29(19-17-28)24-14-8-9-15-25(24)31-2)26(30)27-23-13-7-6-12-22(23)21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3,(H,27,30)/p+1/t20-/m0/s1
InChIKeyCIXYVUJNRJDNJF-FQEVSTJZSA-O
MW416.55 g/mol
LogP3.09
Rot. Bonds6

About (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide

(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide (PubChem CID 2100076) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
PubChem CID2100076
Molecular FormulaC26H30N3O2+
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC Name(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
SMILESCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C26H29N3O2/c1-20(28-16-18-29(19-17-28)24-14-8-9-15-25(24)31-2)26(30)27-23-13-7-6-12-22(23)21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3,(H,27,30)/p+1/t20-/m0/s1
InChIKeyCIXYVUJNRJDNJF-FQEVSTJZSA-O
XLogP3.09
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249244
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
CID 8774325
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
(2R)-N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8004755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide (CID 2100076) is (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide is COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide?
The InChIKey is CIXYVUJNRJDNJF-FQEVSTJZSA-O. The full InChI is InChI=1S/C26H29N3O2/c1-20(28-16-18-29(19-17-28)24-14-8-9-15-25(24)31-2)26(30)27-23-13-7-6-12-22(23)21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3,(H,27,30)/p+1/t20-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide?
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide has a molecular weight of 416.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 2100076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).