(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine

C30H49N3 — CID 127053349

IUPAC(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCCC(C)[C@@H]1CN([C@@H](CNC)Cc2ccccc2)CCN1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H49N3/c1-4-23(2)29-22-33(28(21-31-3)17-24-8-6-5-7-9-24)13-12-32(29)11-10-30-18-25-14-26(19-30)16-27(15-25)20-30/h5-9,23,25-29,31H,4,10-22H2,1-3H3/t23?,25?,26?,27?,28-,29+,30?/m1/s1
InChIKeyHGUHNZYUEUKCAZ-GIOWLPSXSA-N
MW451.74 g/mol
LogP5.46
Rot. Bonds10

About (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine

(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine (PubChem CID 127053349) has the molecular formula C30H49N3 and a molecular weight of 451.74 g/mol. Its IUPAC name is (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
PubChem CID127053349
Molecular FormulaC30H49N3
Molecular Weight451.74 g/mol
Exact Mass451.39
IUPAC Name(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCCC(C)[C@@H]1CN([C@@H](CNC)Cc2ccccc2)CCN1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H49N3/c1-4-23(2)29-22-33(28(21-31-3)17-24-8-6-5-7-9-24)13-12-32(29)11-10-30-18-25-14-26(19-30)16-27(15-25)20-30/h5-9,23,25-29,31H,4,10-22H2,1-3H3/t23?,25?,26?,27?,28-,29+,30?/m1/s1
InChIKeyHGUHNZYUEUKCAZ-GIOWLPSXSA-N
XLogP5.46
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine (CID 127053349) is (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine is CCC(C)[C@@H]1CN([C@@H](CNC)Cc2ccccc2)CCN1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is HGUHNZYUEUKCAZ-GIOWLPSXSA-N. The full InChI is InChI=1S/C30H49N3/c1-4-23(2)29-22-33(28(21-31-3)17-24-8-6-5-7-9-24)13-12-32(29)11-10-30-18-25-14-26(19-30)16-27(15-25)20-30/h5-9,23,25-29,31H,4,10-22H2,1-3H3/t23?,25?,26?,27?,28-,29+,30?/m1/s1.
What are the key properties of (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 451.74 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 127053349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).