(2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine

C27H41N3 — CID 45482233

IUPAC(2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine
SMILESCC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCc1ccccc1
InChIInChI=1S/C27H41N3/c1-22(2)26(20-28-19-25-13-9-6-10-14-25)30-18-17-29(27(21-30)23(3)4)16-15-24-11-7-5-8-12-24/h5-14,22-23,26-28H,15-21H2,1-4H3/t26-,27-/m0/s1
InChIKeyULAUZVPJDXLUMS-SVBPBHIXSA-N
MW407.65 g/mol
LogP4.69
Rot. Bonds10

About (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine

(2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine (PubChem CID 45482233) has the molecular formula C27H41N3 and a molecular weight of 407.65 g/mol. Its IUPAC name is (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name(2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine
PubChem CID45482233
Molecular FormulaC27H41N3
Molecular Weight407.65 g/mol
Exact Mass407.33
IUPAC Name(2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine
SMILESCC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCc1ccccc1
InChIInChI=1S/C27H41N3/c1-22(2)26(20-28-19-25-13-9-6-10-14-25)30-18-17-29(27(21-30)23(3)4)16-15-24-11-7-5-8-12-24/h5-14,22-23,26-28H,15-21H2,1-4H3/t26-,27-/m0/s1
InChIKeyULAUZVPJDXLUMS-SVBPBHIXSA-N
XLogP4.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine?
The IUPAC name of (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine (CID 45482233) is (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine.
What is the SMILES notation for (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine?
The canonical SMILES for (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine is CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCc1ccccc1.
What is the InChIKey of (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine?
The InChIKey is ULAUZVPJDXLUMS-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H41N3/c1-22(2)26(20-28-19-25-13-9-6-10-14-25)30-18-17-29(27(21-30)23(3)4)16-15-24-11-7-5-8-12-24/h5-14,22-23,26-28H,15-21H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine?
(2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine has a molecular weight of 407.65 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-3-methyl-2-[(3R)-4-(2-phenylethyl)-3-propan-2-ylpiperazin-1-yl]butan-1-amine is sourced from PubChem (CID 45482233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).