(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide

C25H27ClN3O2+ — CID 2448804

IUPAC(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3O)CC2)cc1Cl
InChIInChI=1S/C25H26ClN3O2/c1-18-11-12-20(17-21(18)26)27-25(31)24(19-7-3-2-4-8-19)29-15-13-28(14-16-29)22-9-5-6-10-23(22)30/h2-12,17,24,30H,13-16H2,1H3,(H,27,31)/p+1/t24-/m1/s1
InChIKeyBXAZWJCEKLZOPV-XMMPIXPASA-O
MW436.96 g/mol
LogP3.44
Rot. Bonds5

About (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide

(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide (PubChem CID 2448804) has the molecular formula C25H27ClN3O2+ and a molecular weight of 436.96 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
PubChem CID2448804
Molecular FormulaC25H27ClN3O2+
Molecular Weight436.96 g/mol
Exact Mass436.18
IUPAC Name(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3O)CC2)cc1Cl
InChIInChI=1S/C25H26ClN3O2/c1-18-11-12-20(17-21(18)26)27-25(31)24(19-7-3-2-4-8-19)29-15-13-28(14-16-29)22-9-5-6-10-23(22)30/h2-12,17,24,30H,13-16H2,1H3,(H,27,31)/p+1/t24-/m1/s1
InChIKeyBXAZWJCEKLZOPV-XMMPIXPASA-O
XLogP3.44
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
CID 8726382
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2549165
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
N-(2,6-dimethylphenyl)-2-phenyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 4986317
(2S)-N-(3-chloro-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896671
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(2S)-N-(4-methylphenyl)-2-morpholin-4-ium-4-yl-2-phenylacetamide
CID 6991525
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium
CID 2108164
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2R)-N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2461981
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide?
The IUPAC name of (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide (CID 2448804) is (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide is Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3O)CC2)cc1Cl.
What is the InChIKey of (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide?
The InChIKey is BXAZWJCEKLZOPV-XMMPIXPASA-O. The full InChI is InChI=1S/C25H26ClN3O2/c1-18-11-12-20(17-21(18)26)27-25(31)24(19-7-3-2-4-8-19)29-15-13-28(14-16-29)22-9-5-6-10-23(22)30/h2-12,17,24,30H,13-16H2,1H3,(H,27,31)/p+1/t24-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide?
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide has a molecular weight of 436.96 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide is sourced from PubChem (CID 2448804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).