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

C21H28N3O3+ — CID 9432728

IUPAC(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@H](C)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H27N3O3/c1-16(21(26)22-15-17-7-3-6-10-20(17)27-2)23-11-13-24(14-12-23)18-8-4-5-9-19(18)25/h3-10,16,25H,11-15H2,1-2H3,(H,22,26)/p+1/t16-/m0/s1
InChIKeyNEPBAPQDQJOVDO-INIZCTEOSA-O
MW370.47 g/mol
LogP0.81
Rot. Bonds6

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

(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 9432728) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID9432728
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@H](C)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H27N3O3/c1-16(21(26)22-15-17-7-3-6-10-20(17)27-2)23-11-13-24(14-12-23)18-8-4-5-9-19(18)25/h3-10,16,25H,11-15H2,1-2H3,(H,22,26)/p+1/t16-/m0/s1
InChIKeyNEPBAPQDQJOVDO-INIZCTEOSA-O
XLogP0.81
TPSA66.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9430399
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9432729
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528578
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249376
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2575256
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 9432728) is (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)[C@H](C)[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is NEPBAPQDQJOVDO-INIZCTEOSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-16(21(26)22-15-17-7-3-6-10-20(17)27-2)23-11-13-24(14-12-23)18-8-4-5-9-19(18)25/h3-10,16,25H,11-15H2,1-2H3,(H,22,26)/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 370.47 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9432728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).