[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate

C23H31NO5 — CID 8518671

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)cc1OC
InChIInChI=1S/C23H31NO5/c1-27-19-4-3-14(12-20(19)28-2)5-6-24-21(25)13-29-23(26)22-17-8-15-7-16(10-17)11-18(22)9-15/h3-4,12,15-18,22H,5-11,13H2,1-2H3,(H,24,25)
InChIKeyKQDDIHQLVIKCMX-UHFFFAOYSA-N
MW401.50 g/mol
LogP2.98
Rot. Bonds8

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8518671) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8518671
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)cc1OC
InChIInChI=1S/C23H31NO5/c1-27-19-4-3-14(12-20(19)28-2)5-6-24-21(25)13-29-23(26)22-17-8-15-7-16(10-17)11-18(22)9-15/h3-4,12,15-18,22H,5-11,13H2,1-2H3,(H,24,25)
InChIKeyKQDDIHQLVIKCMX-UHFFFAOYSA-N
XLogP2.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020724
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 9339490
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9246100
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 21175171
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751609
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864271
2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]acetamide
CID 60848971
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate (CID 8518671) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate is COc1ccc(CCNC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is KQDDIHQLVIKCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-27-19-4-3-14(12-20(19)28-2)5-6-24-21(25)13-29-23(26)22-17-8-15-7-16(10-17)11-18(22)9-15/h3-4,12,15-18,22H,5-11,13H2,1-2H3,(H,24,25).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8518671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).