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

C29H47N3 — CID 127031511

IUPAC(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCNC[C@@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIInChI=1S/C29H47N3/c1-22(2)28-21-32(27(20-30-3)16-23-7-5-4-6-8-23)12-11-31(28)10-9-29-17-24-13-25(18-29)15-26(14-24)19-29/h4-8,22,24-28,30H,9-21H2,1-3H3/t24?,25?,26?,27-,28+,29?/m1/s1
InChIKeyMKXWPWVPMJWNQA-YSOKXVFISA-N
MW437.72 g/mol
LogP5.07
Rot. Bonds9

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

(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine (PubChem CID 127031511) has the molecular formula C29H47N3 and a molecular weight of 437.72 g/mol. Its IUPAC name is (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
PubChem CID127031511
Molecular FormulaC29H47N3
Molecular Weight437.72 g/mol
Exact Mass437.38
IUPAC Name(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCNC[C@@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIInChI=1S/C29H47N3/c1-22(2)28-21-32(27(20-30-3)16-23-7-5-4-6-8-23)12-11-31(28)10-9-29-17-24-13-25(18-29)15-26(14-24)19-29/h4-8,22,24-28,30H,9-21H2,1-3H3/t24?,25?,26?,27-,28+,29?/m1/s1
InChIKeyMKXWPWVPMJWNQA-YSOKXVFISA-N
XLogP5.07
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.72
LogP ≤ 55.07
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-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine (CID 127031511) is (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-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-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine is CNC[C@@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1.
What is the InChIKey of (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is MKXWPWVPMJWNQA-YSOKXVFISA-N. The full InChI is InChI=1S/C29H47N3/c1-22(2)28-21-32(27(20-30-3)16-23-7-5-4-6-8-23)12-11-31(28)10-9-29-17-24-13-25(18-29)15-26(14-24)19-29/h4-8,22,24-28,30H,9-21H2,1-3H3/t24?,25?,26?,27-,28+,29?/m1/s1.
What are the key properties of (2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine?
(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 437.72 g/mol, XLogP of 5.07, 9 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-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 127031511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).