N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide

C21H29NO4 — CID 87006790

IUPACN-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide
SMILESCOc1cc(OC)c(CNC(=O)C2C3CC4CC(C3)CC2C4)c(OC)c1
InChIInChI=1S/C21H29NO4/c1-24-16-9-18(25-2)17(19(10-16)26-3)11-22-21(23)20-14-5-12-4-13(7-14)8-15(20)6-12/h9-10,12-15,20H,4-8,11H2,1-3H3,(H,22,23)
InChIKeyLEHOAGSUNHVHKS-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.40
Rot. Bonds6

About N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide

N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide (PubChem CID 87006790) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide
PubChem CID87006790
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC NameN-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide
SMILESCOc1cc(OC)c(CNC(=O)C2C3CC4CC(C3)CC2C4)c(OC)c1
InChIInChI=1S/C21H29NO4/c1-24-16-9-18(25-2)17(19(10-16)26-3)11-22-21(23)20-14-5-12-4-13(7-14)8-15(20)6-12/h9-10,12-15,20H,4-8,11H2,1-3H3,(H,22,23)
InChIKeyLEHOAGSUNHVHKS-UHFFFAOYSA-N
XLogP3.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 95237359
N-[2-(3-methoxyphenoxy)ethyl]adamantane-2-carboxamide
CID 46399859
3-amino-N-[2-(2,4,6-trimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119778877
1-propyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea
CID 47330110
N-[(2,4-dimethoxy-6-methylphenyl)methyl]carbamoyl chloride
CID 115194702
3,5-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-1-carboxamide
CID 112837522
3-amino-N-[(2,4,6-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119295082
N-[(2,4,6-trimethoxyphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784320
(2-hydroxy-4,6-dimethoxyphenyl)methylcarbamic acid
CID 172824668
2-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide
CID 110784312
1-(azetidin-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 115207558
N-[(4-bromophenyl)methyl]adamantane-2-carboxamide
CID 81100708

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide?
The IUPAC name of N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide (CID 87006790) is N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide?
The canonical SMILES for N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide is COc1cc(OC)c(CNC(=O)C2C3CC4CC(C3)CC2C4)c(OC)c1.
What is the InChIKey of N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide?
The InChIKey is LEHOAGSUNHVHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-24-16-9-18(25-2)17(19(10-16)26-3)11-22-21(23)20-14-5-12-4-13(7-14)8-15(20)6-12/h9-10,12-15,20H,4-8,11H2,1-3H3,(H,22,23).
What are the key properties of N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide?
N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide is sourced from PubChem (CID 87006790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).