N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C26H38N2O4 — CID 24536337

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)C(NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC
InChIInChI=1S/C26H38N2O4/c1-16(2)23(24(29)27-8-7-17-5-6-21(31-3)22(12-17)32-4)28-25(30)26-13-18-9-19(14-26)11-20(10-18)15-26/h5-6,12,16,18-20,23H,7-11,13-15H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyUUIIPJSXKMMRIQ-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.72
Rot. Bonds9

About N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 24536337) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID24536337
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)C(NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC
InChIInChI=1S/C26H38N2O4/c1-16(2)23(24(29)27-8-7-17-5-6-21(31-3)22(12-17)32-4)28-25(30)26-13-18-9-19(14-26)11-20(10-18)15-26/h5-6,12,16,18-20,23H,7-11,13-15H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyUUIIPJSXKMMRIQ-UHFFFAOYSA-N
XLogP3.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51726852
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26007101
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide
CID 67569262
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 42007831

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 24536337) is N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is COc1ccc(CCNC(=O)C(NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is UUIIPJSXKMMRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-16(2)23(24(29)27-8-7-17-5-6-21(31-3)22(12-17)32-4)28-25(30)26-13-18-9-19(14-26)11-20(10-18)15-26/h5-6,12,16,18-20,23H,7-11,13-15H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 24536337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).