N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide

C39H49N3O3 — CID 169271391

IUPACN-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide
SMILESCC(C)Oc1cc(CN2CCN(c3ccc(C(=O)N(C)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C39H49N3O3/c1-27(2)45-37-19-31(18-34(21-37)33-5-4-6-36(43)20-33)25-41-11-13-42(14-12-41)35-9-7-32(8-10-35)38(44)40(3)26-39-22-28-15-29(23-39)17-30(16-28)24-39/h4-10,18-21,27-30,43H,11-17,22-26H2,1-3H3
InChIKeyDOUKNUCDYIYWFI-UHFFFAOYSA-N
MW607.84 g/mol
LogP7.46
Rot. Bonds9

About N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide

N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 169271391) has the molecular formula C39H49N3O3 and a molecular weight of 607.84 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide
PubChem CID169271391
Molecular FormulaC39H49N3O3
Molecular Weight607.84 g/mol
Exact Mass607.38
IUPAC NameN-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide
SMILESCC(C)Oc1cc(CN2CCN(c3ccc(C(=O)N(C)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc(-c2cccc(O)c2)c1
InChIInChI=1S/C39H49N3O3/c1-27(2)45-37-19-31(18-34(21-37)33-5-4-6-36(43)20-33)25-41-11-13-42(14-12-41)35-9-7-32(8-10-35)38(44)40(3)26-39-22-28-15-29(23-39)17-30(16-28)24-39/h4-10,18-21,27-30,43H,11-17,22-26H2,1-3H3
InChIKeyDOUKNUCDYIYWFI-UHFFFAOYSA-N
XLogP7.46
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.84
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylmethyl)-6-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272033
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
N-(1-adamantylmethyl)-4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169272647
N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271645
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
N-(1-adamantylmethyl)-6-[4-[[3-ethoxy-5-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272358
N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide
CID 169271973
N-(1-adamantylmethyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylbenzamide
CID 169272668
N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 169273113
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271158
N-(1-adamantylmethyl)-6-[4-[[4-(3-ethoxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 164571062
4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272158

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide (CID 169271391) is N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide is CC(C)Oc1cc(CN2CCN(c3ccc(C(=O)N(C)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc(-c2cccc(O)c2)c1.
What is the InChIKey of N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide?
The InChIKey is DOUKNUCDYIYWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O3/c1-27(2)45-37-19-31(18-34(21-37)33-5-4-6-36(43)20-33)25-41-11-13-42(14-12-41)35-9-7-32(8-10-35)38(44)40(3)26-39-22-28-15-29(23-39)17-30(16-28)24-39/h4-10,18-21,27-30,43H,11-17,22-26H2,1-3H3.
What are the key properties of N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide?
N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 607.84 g/mol, XLogP of 7.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 169271391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).