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

C24H36N2O3 — CID 75460448

IUPACN-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
SMILESCOc1ccc(CCN(C)C(C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C24H36N2O3/c1-16(26(2)8-7-17-5-6-21(28-3)22(12-17)29-4)23(27)25-24-13-18-9-19(14-24)11-20(10-18)15-24/h5-6,12,16,18-20H,7-11,13-15H2,1-4H3,(H,25,27)
InChIKeyZEQJDDZUHBOUKY-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.65
Rot. Bonds8

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

N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide (PubChem CID 75460448) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
PubChem CID75460448
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC NameN-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
SMILESCOc1ccc(CCN(C)C(C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C24H36N2O3/c1-16(26(2)8-7-17-5-6-21(28-3)22(12-17)29-4)23(27)25-24-13-18-9-19(14-24)11-20(10-18)15-24/h5-6,12,16,18-20H,7-11,13-15H2,1-4H3,(H,25,27)
InChIKeyZEQJDDZUHBOUKY-UHFFFAOYSA-N
XLogP3.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 8681787
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 8583899
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-ethylpropanamide
CID 8681988
(2R)-N-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461268
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461401
(2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461290
2-[1-adamantylcarbamoyl(butan-2-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3668947
(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(2-ethoxyphenyl)propanamide
CID 9461387
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
2-(1-adamantyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]acetamide
CID 9468448
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyladamantan-2-amine
CID 783806

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide?
The IUPAC name of N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide (CID 75460448) is N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide.
What is the SMILES notation for N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide?
The canonical SMILES for N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide is COc1ccc(CCN(C)C(C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide?
The InChIKey is ZEQJDDZUHBOUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-16(26(2)8-7-17-5-6-21(28-3)22(12-17)29-4)23(27)25-24-13-18-9-19(14-24)11-20(10-18)15-24/h5-6,12,16,18-20H,7-11,13-15H2,1-4H3,(H,25,27).
What are the key properties of N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide?
N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide has a molecular weight of 400.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide is sourced from PubChem (CID 75460448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).