N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide

C21H29NO3 — CID 2964280

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H29NO3/c1-13(17-4-5-18(24-2)19(9-17)25-3)22-20(23)21-10-14-6-15(11-21)8-16(7-14)12-21/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H,22,23)
InChIKeyBESJGHIAONTJHR-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.10
Rot. Bonds5

About N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide

N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide (PubChem CID 2964280) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide
PubChem CID2964280
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H29NO3/c1-13(17-4-5-18(24-2)19(9-17)25-3)22-20(23)21-10-14-6-15(11-21)8-16(7-14)12-21/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H,22,23)
InChIKeyBESJGHIAONTJHR-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide (CID 2964280) is N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide is COc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is BESJGHIAONTJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13(17-4-5-18(24-2)19(9-17)25-3)22-20(23)21-10-14-6-15(11-21)8-16(7-14)12-21/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H,22,23).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 2964280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).