N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C26H37N3O3 — CID 112800559

IUPACN-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C26H37N3O3/c1-17(2)23(27-25(32)26-14-18-10-19(15-26)12-20(11-18)16-26)24(31)29-8-6-28(7-9-29)21-4-3-5-22(30)13-21/h3-5,13,17-20,23,30H,6-12,14-16H2,1-2H3,(H,27,32)
InChIKeyYERKFXDSDPHEAH-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.40
Rot. Bonds5

About N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 112800559) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID112800559
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC NameN-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C26H37N3O3/c1-17(2)23(27-25(32)26-14-18-10-19(15-26)12-20(11-18)16-26)24(31)29-8-6-28(7-9-29)21-4-3-5-22(30)13-21/h3-5,13,17-20,23,30H,6-12,14-16H2,1-2H3,(H,27,32)
InChIKeyYERKFXDSDPHEAH-UHFFFAOYSA-N
XLogP3.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255431
N-[(2R)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255435
N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9254937
N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112826598
N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 43034873
N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9269218
4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15994700
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119486976
4-methyl-N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzamide
CID 74292426

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 112800559) is N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2cccc(O)c2)CC1.
What is the InChIKey of N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is YERKFXDSDPHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-17(2)23(27-25(32)26-14-18-10-19(15-26)12-20(11-18)16-26)24(31)29-8-6-28(7-9-29)21-4-3-5-22(30)13-21/h3-5,13,17-20,23,30H,6-12,14-16H2,1-2H3,(H,27,32).
What are the key properties of N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 112800559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).