2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide

C25H36N2O4 — CID 9468448

IUPAC2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide
SMILESCOc1ccc(CCN(C)C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C25H36N2O4/c1-27(7-6-17-4-5-21(30-2)22(11-17)31-3)24(29)16-26-23(28)15-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-5,11,18-20H,6-10,12-16H2,1-3H3,(H,26,28)
InChIKeyHBBBXXRTMMEDFE-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.43
Rot. Bonds9

About 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide (PubChem CID 9468448) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide
PubChem CID9468448
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide
SMILESCOc1ccc(CCN(C)C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C25H36N2O4/c1-27(7-6-17-4-5-21(30-2)22(11-17)31-3)24(29)16-26-23(28)15-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-5,11,18-20H,6-10,12-16H2,1-3H3,(H,26,28)
InChIKeyHBBBXXRTMMEDFE-UHFFFAOYSA-N
XLogP3.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid
CID 119362474
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5S,7S)-3-phenyl-1-adamantyl]acetamide
CID 98170747
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 4790414
N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 75460448
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
2-(1-adamantyl)-N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]acetamide
CID 31215833
(5-fluoro-2-methoxyphenyl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55309705
N'-[2-(1-adamantyl)acetyl]-2-(3-fluoro-4-methoxyphenyl)acetohydrazide
CID 9326362
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyladamantan-2-amine
CID 783806
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 42695652
3,4-dimethoxy-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 99274260
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide (CID 9468448) is 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide is COc1ccc(CCN(C)C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide?
The InChIKey is HBBBXXRTMMEDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-27(7-6-17-4-5-21(30-2)22(11-17)31-3)24(29)16-26-23(28)15-25-12-18-8-19(13-25)10-20(9-18)14-25/h4-5,11,18-20H,6-10,12-16H2,1-3H3,(H,26,28).
What are the key properties of 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide has a molecular weight of 428.57 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 9468448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).