(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide

C19H21Cl3N3O+ — CID 2454279

IUPAC(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20Cl3N3O/c1-13(19(26)23-17-10-15(21)9-16(22)11-17)24-5-7-25(8-6-24)18-4-2-3-14(20)12-18/h2-4,9-13H,5-8H2,1H3,(H,23,26)/p+1/t13-/m1/s1
InChIKeyDNZBQQRNHBAHEI-CYBMUJFWSA-O
MW413.76 g/mol
LogP3.38
Rot. Bonds4

About (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide

(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide (PubChem CID 2454279) has the molecular formula C19H21Cl3N3O+ and a molecular weight of 413.76 g/mol. Its IUPAC name is (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide
PubChem CID2454279
Molecular FormulaC19H21Cl3N3O+
Molecular Weight413.76 g/mol
Exact Mass412.07
IUPAC Name(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H20Cl3N3O/c1-13(19(26)23-17-10-15(21)9-16(22)11-17)24-5-7-25(8-6-24)18-4-2-3-14(20)12-18/h2-4,9-13H,5-8H2,1H3,(H,23,26)/p+1/t13-/m1/s1
InChIKeyDNZBQQRNHBAHEI-CYBMUJFWSA-O
XLogP3.38
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529789
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529804
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxyethyl)propanamide
CID 9442622
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8529813
(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9442798
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276854
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide (CID 2454279) is (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide is C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide?
The InChIKey is DNZBQQRNHBAHEI-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H20Cl3N3O/c1-13(19(26)23-17-10-15(21)9-16(22)11-17)24-5-7-25(8-6-24)18-4-2-3-14(20)12-18/h2-4,9-13H,5-8H2,1H3,(H,23,26)/p+1/t13-/m1/s1.
What are the key properties of (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide?
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide has a molecular weight of 413.76 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide is sourced from PubChem (CID 2454279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).