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

C23H31ClN3O+ — CID 8704518

IUPAC(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H30ClN3O/c1-4-17(2)19-9-5-7-11-21(19)25-23(28)18(3)26-13-15-27(16-14-26)22-12-8-6-10-20(22)24/h5-12,17-18H,4,13-16H2,1-3H3,(H,25,28)/p+1/t17-,18-/m0/s1
InChIKeyZXWKWUGFZVAXJU-ROUUACIJSA-O
MW400.97 g/mol
LogP3.59
Rot. Bonds6

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

(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8704518) has the molecular formula C23H31ClN3O+ and a molecular weight of 400.97 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8704518
Molecular FormulaC23H31ClN3O+
Molecular Weight400.97 g/mol
Exact Mass400.22
IUPAC Name(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H30ClN3O/c1-4-17(2)19-9-5-7-11-21(19)25-23(28)18(3)26-13-15-27(16-14-26)22-12-8-6-10-20(22)24/h5-12,17-18H,4,13-16H2,1-3H3,(H,25,28)/p+1/t17-,18-/m0/s1
InChIKeyZXWKWUGFZVAXJU-ROUUACIJSA-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

(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-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 9223233
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
2-(2-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide
CID 53313403

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide (CID 8704518) is (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is ZXWKWUGFZVAXJU-ROUUACIJSA-O. The full InChI is InChI=1S/C23H30ClN3O/c1-4-17(2)19-9-5-7-11-21(19)25-23(28)18(3)26-13-15-27(16-14-26)22-12-8-6-10-20(22)24/h5-12,17-18H,4,13-16H2,1-3H3,(H,25,28)/p+1/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-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 (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8704518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).