(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one

C24H33N3O2 — CID 73212369

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C24H33N3O2/c1-18-15-21(28)16-19(2)22(18)17-23(25)24(29)27-13-11-26(12-14-27)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,15-16,23,28H,6,9-14,17,25H2,1-2H3/t23-/m0/s1
InChIKeyDEPLIXINVXNOOD-QHCPKHFHSA-N
MW395.55 g/mol
LogP2.66
Rot. Bonds7

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one (PubChem CID 73212369) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one
PubChem CID73212369
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C24H33N3O2/c1-18-15-21(28)16-19(2)22(18)17-23(25)24(29)27-13-11-26(12-14-27)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,15-16,23,28H,6,9-14,17,25H2,1-2H3/t23-/m0/s1
InChIKeyDEPLIXINVXNOOD-QHCPKHFHSA-N
XLogP2.66
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 75449499
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2R)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 78984555
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
N-(3,4-dimethylphenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110099
2-amino-3-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119903178
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one (CID 73212369) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one?
The InChIKey is DEPLIXINVXNOOD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-18-15-21(28)16-19(2)22(18)17-23(25)24(29)27-13-11-26(12-14-27)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,15-16,23,28H,6,9-14,17,25H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one has a molecular weight of 395.55 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 73212369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).