(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide

C23H31ClN3O+ — CID 8529789

IUPAC(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O/c1-4-17(2)21-10-5-6-11-22(21)25-23(28)18(3)26-12-14-27(15-13-26)20-9-7-8-19(24)16-20/h5-11,16-18H,4,12-15H2,1-3H3,(H,25,28)/p+1/t17-,18-/m1/s1
InChIKeyVBVHCAKQKQWVQZ-QZTJIDSGSA-O
MW400.97 g/mol
LogP3.59
Rot. Bonds6

About (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8529789) has the molecular formula C23H31ClN3O+ and a molecular weight of 400.97 g/mol. Its IUPAC name is (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8529789
Molecular FormulaC23H31ClN3O+
Molecular Weight400.97 g/mol
Exact Mass400.22
IUPAC Name(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O/c1-4-17(2)21-10-5-6-11-22(21)25-23(28)18(3)26-12-14-27(15-13-26)20-9-7-8-19(24)16-20/h5-11,16-18H,4,12-15H2,1-3H3,(H,25,28)/p+1/t17-,18-/m1/s1
InChIKeyVBVHCAKQKQWVQZ-QZTJIDSGSA-O
XLogP3.59
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529804
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108531813
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530293
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 2454279
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 9223233
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97095808
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97095806
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(3-chlorophenoxy)propanamide
CID 9497371

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide (CID 8529789) is (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide is CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is VBVHCAKQKQWVQZ-QZTJIDSGSA-O. The full InChI is InChI=1S/C23H30ClN3O/c1-4-17(2)21-10-5-6-11-22(21)25-23(28)18(3)26-12-14-27(15-13-26)20-9-7-8-19(24)16-20/h5-11,16-18H,4,12-15H2,1-3H3,(H,25,28)/p+1/t17-,18-/m1/s1.
What are the key properties of (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 400.97 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8529789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).