N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide

C37H43N3O3 — CID 169272657

IUPACN-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)CCc3ccccc3-c3cccc(O)c3)CC2)cc1
InChIInChI=1S/C37H43N3O3/c41-33-6-3-5-31(21-33)34-7-2-1-4-29(34)10-13-35(42)40-16-14-39(15-17-40)32-11-8-30(9-12-32)36(43)38-25-37-22-26-18-27(23-37)20-28(19-26)24-37/h1-9,11-12,21,26-28,41H,10,13-20,22-25H2,(H,38,43)
InChIKeyOSJOZRYKIWKVIN-UHFFFAOYSA-N
MW577.77 g/mol
LogP6.29
Rot. Bonds8

About N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide

N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide (PubChem CID 169272657) has the molecular formula C37H43N3O3 and a molecular weight of 577.77 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide
PubChem CID169272657
Molecular FormulaC37H43N3O3
Molecular Weight577.77 g/mol
Exact Mass577.33
IUPAC NameN-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)CCc3ccccc3-c3cccc(O)c3)CC2)cc1
InChIInChI=1S/C37H43N3O3/c41-33-6-3-5-31(21-33)34-7-2-1-4-29(34)10-13-35(42)40-16-14-39(15-17-40)32-11-8-30(9-12-32)36(43)38-25-37-22-26-18-27(23-37)20-28(19-26)24-37/h1-9,11-12,21,26-28,41H,10,13-20,22-25H2,(H,38,43)
InChIKeyOSJOZRYKIWKVIN-UHFFFAOYSA-N
XLogP6.29
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169272402
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169273356
N-(1-adamantylmethyl)-4-phenylpiperazine-1-carboxamide
CID 8669555
N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271290
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
4-[4-[3-fluoro-4-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169272756
N-(1-adamantylmethyl)naphthalene-2-carboxamide
CID 4284451
N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 169273113
N-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 108534238
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide (CID 169272657) is N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)CCc3ccccc3-c3cccc(O)c3)CC2)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide?
The InChIKey is OSJOZRYKIWKVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O3/c41-33-6-3-5-31(21-33)34-7-2-1-4-29(34)10-13-35(42)40-16-14-39(15-17-40)32-11-8-30(9-12-32)36(43)38-25-37-22-26-18-27(23-37)20-28(19-26)24-37/h1-9,11-12,21,26-28,41H,10,13-20,22-25H2,(H,38,43).
What are the key properties of N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide has a molecular weight of 577.77 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169272657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).