N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide

C36H44N4O2 — CID 169271290

IUPACN-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCc1cc(-c2cncc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C36H44N4O2/c1-2-28-16-30(32-17-34(41)22-37-21-32)3-4-31(28)23-39-9-11-40(12-10-39)33-7-5-29(6-8-33)35(42)38-24-36-18-25-13-26(19-36)15-27(14-25)20-36/h3-8,16-17,21-22,25-27,41H,2,9-15,18-20,23-24H2,1H3,(H,38,42)
InChIKeyUTWUEEIZDYUBOY-UHFFFAOYSA-N
MW564.77 g/mol
LogP6.28
Rot. Bonds8

About N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide

N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271290) has the molecular formula C36H44N4O2 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169271290
Molecular FormulaC36H44N4O2
Molecular Weight564.77 g/mol
Exact Mass564.35
IUPAC NameN-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCc1cc(-c2cncc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C36H44N4O2/c1-2-28-16-30(32-17-34(41)22-37-21-32)3-4-31(28)23-39-9-11-40(12-10-39)33-7-5-29(6-8-33)35(42)38-24-36-18-25-13-26(19-36)15-27(14-25)20-36/h3-8,16-17,21-22,25-27,41H,2,9-15,18-20,23-24H2,1H3,(H,38,42)
InChIKeyUTWUEEIZDYUBOY-UHFFFAOYSA-N
XLogP6.28
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272776
N-(1-adamantylmethyl)-6-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272487
prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 169272852
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271645
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729
6-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169273232
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
N-tert-butylsulfonyl-4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272582
4-[4-[[4-(5-hydroxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064555
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272892
4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169272121

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 169271290) is N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is CCc1cc(-c2cncc(O)c2)ccc1CN1CCN(c2ccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is UTWUEEIZDYUBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O2/c1-2-28-16-30(32-17-34(41)22-37-21-32)3-4-31(28)23-39-9-11-40(12-10-39)33-7-5-29(6-8-33)35(42)38-24-36-18-25-13-26(19-36)15-27(14-25)20-36/h3-8,16-17,21-22,25-27,41H,2,9-15,18-20,23-24H2,1H3,(H,38,42).
What are the key properties of N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 564.77 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).