(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

C20H25ClN3O2+ — CID 9276854

IUPAC(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-14-3-4-16(21)13-19(14)22-20(26)15(2)23-9-11-24(12-10-23)17-5-7-18(25)8-6-17/h3-8,13,15,25H,9-12H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1
InChIKeyGLGBYDYUAQQZFJ-OAHLLOKOSA-O
MW374.89 g/mol
LogP2.09
Rot. Bonds4

About (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9276854) has the molecular formula C20H25ClN3O2+ and a molecular weight of 374.89 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9276854
Molecular FormulaC20H25ClN3O2+
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-14-3-4-16(21)13-19(14)22-20(26)15(2)23-9-11-24(12-10-23)17-5-7-18(25)8-6-17/h3-8,13,15,25H,9-12H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1
InChIKeyGLGBYDYUAQQZFJ-OAHLLOKOSA-O
XLogP2.09
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
ethyl 4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431198
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 2483461
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2518469
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431500
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
(2S)-N-(5-chloro-2-methylphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9249124
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461808
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9276854) is (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is Cc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is GLGBYDYUAQQZFJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H24ClN3O2/c1-14-3-4-16(21)13-19(14)22-20(26)15(2)23-9-11-24(12-10-23)17-5-7-18(25)8-6-17/h3-8,13,15,25H,9-12H2,1-2H3,(H,22,26)/p+1/t15-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 374.89 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9276854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).