(2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine

C33H45N3 — CID 146437797

IUPAC(2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine
SMILESCC(C)(C)CCN1CCN([C@H](CNCc2ccccc2)Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C33H45N3/c1-33(2,3)19-20-35-21-22-36(27-32(35)24-29-15-9-5-10-16-29)31(23-28-13-7-4-8-14-28)26-34-25-30-17-11-6-12-18-30/h4-18,31-32,34H,19-27H2,1-3H3/t31-,32-/m0/s1
InChIKeyJPGCUDTZAZIDGB-ACHIHNKUSA-N
MW483.74 g/mol
LogP6.05
Rot. Bonds11

About (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine

(2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine (PubChem CID 146437797) has the molecular formula C33H45N3 and a molecular weight of 483.74 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine
PubChem CID146437797
Molecular FormulaC33H45N3
Molecular Weight483.74 g/mol
Exact Mass483.36
IUPAC Name(2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine
SMILESCC(C)(C)CCN1CCN([C@H](CNCc2ccccc2)Cc2ccccc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C33H45N3/c1-33(2,3)19-20-35-21-22-36(27-32(35)24-29-15-9-5-10-16-29)31(23-28-13-7-4-8-14-28)26-34-25-30-17-11-6-12-18-30/h4-18,31-32,34H,19-27H2,1-3H3/t31-,32-/m0/s1
InChIKeyJPGCUDTZAZIDGB-ACHIHNKUSA-N
XLogP6.05
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine?
The IUPAC name of (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine (CID 146437797) is (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine.
What is the SMILES notation for (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine?
The canonical SMILES for (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine is CC(C)(C)CCN1CCN([C@H](CNCc2ccccc2)Cc2ccccc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine?
The InChIKey is JPGCUDTZAZIDGB-ACHIHNKUSA-N. The full InChI is InChI=1S/C33H45N3/c1-33(2,3)19-20-35-21-22-36(27-32(35)24-29-15-9-5-10-16-29)31(23-28-13-7-4-8-14-28)26-34-25-30-17-11-6-12-18-30/h4-18,31-32,34H,19-27H2,1-3H3/t31-,32-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine?
(2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine has a molecular weight of 483.74 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(3S)-3-benzyl-4-(3,3-dimethylbutyl)piperazin-1-yl]-3-phenylpropan-1-amine is sourced from PubChem (CID 146437797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).