(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide

C25H35N3O — CID 8582689

IUPAC(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C25H35N3O/c1-6-18(2)22-11-7-8-12-23(22)26-25(29)21(5)27-14-16-28(17-15-27)24-13-9-10-19(3)20(24)4/h7-13,18,21H,6,14-17H2,1-5H3,(H,26,29)/t18-,21-/m0/s1
InChIKeyGTCFHLLZOGBXHL-RXVVDRJESA-N
MW393.58 g/mol
LogP4.97
Rot. Bonds6

About (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide

(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide (PubChem CID 8582689) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
PubChem CID8582689
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C25H35N3O/c1-6-18(2)22-11-7-8-12-23(22)26-25(29)21(5)27-14-16-28(17-15-27)24-13-9-10-19(3)20(24)4/h7-13,18,21H,6,14-17H2,1-5H3,(H,26,29)/t18-,21-/m0/s1
InChIKeyGTCFHLLZOGBXHL-RXVVDRJESA-N
XLogP4.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-butan-2-ylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108532341
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30735580
N-(2-butan-2-ylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 55364692
(2S)-2-(4-benzylpiperazin-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 9265096
(2S)-N-(2,4-difluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 9460044
(2R)-N-(2,6-difluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 9460053
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 46558770
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone
CID 109004243
N-(2-butan-2-ylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515395
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 27159268
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9460026
(2R)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9460029

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide (CID 8582689) is (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide?
The InChIKey is GTCFHLLZOGBXHL-RXVVDRJESA-N. The full InChI is InChI=1S/C25H35N3O/c1-6-18(2)22-11-7-8-12-23(22)26-25(29)21(5)27-14-16-28(17-15-27)24-13-9-10-19(3)20(24)4/h7-13,18,21H,6,14-17H2,1-5H3,(H,26,29)/t18-,21-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide?
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide has a molecular weight of 393.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 8582689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).