N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C25H36N2O3 — CID 78798058

IUPACN-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C25H36N2O3/c1-17(2)22(23(29)27(8-9-28)16-18-6-4-3-5-7-18)26-24(30)25-13-19-10-20(14-25)12-21(11-19)15-25/h3-7,17,19-22,28H,8-16H2,1-2H3,(H,26,30)
InChIKeyCZUXZJIIVUJEHO-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.36
Rot. Bonds8

About N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 78798058) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID78798058
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC NameN-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C25H36N2O3/c1-17(2)22(23(29)27(8-9-28)16-18-6-4-3-5-7-18)26-24(30)25-13-19-10-20(14-25)12-21(11-19)15-25/h3-7,17,19-22,28H,8-16H2,1-2H3,(H,26,30)
InChIKeyCZUXZJIIVUJEHO-UHFFFAOYSA-N
XLogP3.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-benzyl-N-(2-hydroxyethyl)-3-methylbutanamide
CID 60654045
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78821590
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78796190
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 30664132
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 39910717
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 40820882
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 27335659
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]adamantane-1-carboxamide
CID 60592637
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346

Frequently Asked Questions

What is the IUPAC name of N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 78798058) is N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is CZUXZJIIVUJEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-17(2)22(23(29)27(8-9-28)16-18-6-4-3-5-7-18)26-24(30)25-13-19-10-20(14-25)12-21(11-19)15-25/h3-7,17,19-22,28H,8-16H2,1-2H3,(H,26,30).
What are the key properties of N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 412.57 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 78798058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).