N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide

C37H45N3O3 — CID 169272126

IUPACN-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cc(CN2CCN(c3ccc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C37H45N3O3/c1-2-43-35-18-29(17-32(20-35)31-4-3-5-34(41)19-31)24-39-10-12-40(13-11-39)33-8-6-30(7-9-33)36(42)38-25-37-21-26-14-27(22-37)16-28(15-26)23-37/h3-9,17-20,26-28,41H,2,10-16,21-25H2,1H3,(H,38,42)
InChIKeyTWCZJDCZRZRDSZ-UHFFFAOYSA-N
MW579.79 g/mol
LogP6.73
Rot. Bonds9

About N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169272126) has the molecular formula C37H45N3O3 and a molecular weight of 579.79 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169272126
Molecular FormulaC37H45N3O3
Molecular Weight579.79 g/mol
Exact Mass579.35
IUPAC NameN-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cc(CN2CCN(c3ccc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C37H45N3O3/c1-2-43-35-18-29(17-32(20-35)31-4-3-5-34(41)19-31)24-39-10-12-40(13-11-39)33-8-6-30(7-9-33)36(42)38-25-37-21-26-14-27(22-37)16-28(15-26)23-37/h3-9,17-20,26-28,41H,2,10-16,21-25H2,1H3,(H,38,42)
InChIKeyTWCZJDCZRZRDSZ-UHFFFAOYSA-N
XLogP6.73
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169271391
N-(1-adamantylmethyl)-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271290
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272158
N-(1-adamantylmethyl)-4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169272647
N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide
CID 169272657
N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272565
6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064460
4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169270928
6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N,N-diethylpyridazine-3-carboxamide
CID 169272691

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 169272126) is N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide is CCOc1cc(CN2CCN(c3ccc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc(-c2cccc(O)c2)c1.
What is the InChIKey of N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is TWCZJDCZRZRDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O3/c1-2-43-35-18-29(17-32(20-35)31-4-3-5-34(41)19-31)24-39-10-12-40(13-11-39)33-8-6-30(7-9-33)36(42)38-25-37-21-26-14-27(22-37)16-28(15-26)23-37/h3-9,17-20,26-28,41H,2,10-16,21-25H2,1H3,(H,38,42).
What are the key properties of N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 579.79 g/mol, XLogP of 6.73, 9 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-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169272126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).