(2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide

C23H33ClN2O2 — CID 90840894

IUPAC(2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide
SMILESCC(Cc1ccc(Cl)cc1)N(C)[C@@H](C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H33ClN2O2/c1-14(8-16-4-6-20(24)7-5-16)26(3)15(2)22(27)25-21-18-9-17-10-19(21)13-23(28,11-17)12-18/h4-7,14-15,17-19,21,28H,8-13H2,1-3H3,(H,25,27)/t14?,15-,17?,18?,19?,21?,23?/m0/s1
InChIKeyYOQPIMLDOPGGEE-LJFZMZKDSA-N
MW404.98 g/mol
LogP3.65
Rot. Bonds6

About (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide

(2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide (PubChem CID 90840894) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide
PubChem CID90840894
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name(2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide
SMILESCC(Cc1ccc(Cl)cc1)N(C)[C@@H](C)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C23H33ClN2O2/c1-14(8-16-4-6-20(24)7-5-16)26(3)15(2)22(27)25-21-18-9-17-10-19(21)13-23(28,11-17)12-18/h4-7,14-15,17-19,21,28H,8-13H2,1-3H3,(H,25,27)/t14?,15-,17?,18?,19?,21?,23?/m0/s1
InChIKeyYOQPIMLDOPGGEE-LJFZMZKDSA-N
XLogP3.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide?
The IUPAC name of (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide (CID 90840894) is (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide?
The canonical SMILES for (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide is CC(Cc1ccc(Cl)cc1)N(C)[C@@H](C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide?
The InChIKey is YOQPIMLDOPGGEE-LJFZMZKDSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c1-14(8-16-4-6-20(24)7-5-16)26(3)15(2)22(27)25-21-18-9-17-10-19(21)13-23(28,11-17)12-18/h4-7,14-15,17-19,21,28H,8-13H2,1-3H3,(H,25,27)/t14?,15-,17?,18?,19?,21?,23?/m0/s1.
What are the key properties of (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide?
(2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide has a molecular weight of 404.98 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chlorophenyl)propan-2-yl-methylamino]-N-(5-hydroxy-2-adamantyl)propanamide is sourced from PubChem (CID 90840894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).