N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide

C23H33NO5 — CID 7322140

IUPACN-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H](C)OC23CC4CC(CC(C4)C2)C3)c(OC)c1OC
InChIInChI=1S/C23H33NO5/c1-14(29-23-10-15-7-16(11-23)9-17(8-15)12-23)13-24-22(25)18-5-6-19(26-2)21(28-4)20(18)27-3/h5-6,14-17H,7-13H2,1-4H3,(H,24,25)/t14-,15?,16?,17?,23?/m0/s1
InChIKeyAPQBNQDTWHNATD-NSDYXAQKSA-N
MW403.52 g/mol
LogP3.82
Rot. Bonds8

About N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide

N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide (PubChem CID 7322140) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide
PubChem CID7322140
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC NameN-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H](C)OC23CC4CC(CC(C4)C2)C3)c(OC)c1OC
InChIInChI=1S/C23H33NO5/c1-14(29-23-10-15-7-16(11-23)9-17(8-15)12-23)13-24-22(25)18-5-6-19(26-2)21(28-4)20(18)27-3/h5-6,14-17H,7-13H2,1-4H3,(H,24,25)/t14-,15?,16?,17?,23?/m0/s1
InChIKeyAPQBNQDTWHNATD-NSDYXAQKSA-N
XLogP3.82
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-hydroxypropyl]-2,3,4-trimethoxybenzamide
CID 83030336
N-(3-chloro-2-methylpropyl)-2,3,4-trimethoxybenzamide
CID 114302515
N-[(2S)-2-(1-adamantyloxy)propyl]-4-methylbenzamide
CID 8990544
N-[2-(1-adamantyloxy)propyl]-2,2-diphenylacetamide
CID 4916655
2,3,4-trimethoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55980283
N-[(2S)-2-(1-adamantyloxy)propyl]-4-(dimethylsulfamoyl)benzamide
CID 7319718
2,3,4-trimethoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 90598793
2,4-dimethoxy-3-methyl-N-(2-methylpropyl)benzamide
CID 110763321
1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544364
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
CID 43410447
N-(2,2-dimethoxyethyl)-2,3-dimethoxybenzamide
CID 55025842

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide (CID 7322140) is N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NC[C@H](C)OC23CC4CC(CC(C4)C2)C3)c(OC)c1OC.
What is the InChIKey of N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide?
The InChIKey is APQBNQDTWHNATD-NSDYXAQKSA-N. The full InChI is InChI=1S/C23H33NO5/c1-14(29-23-10-15-7-16(11-23)9-17(8-15)12-23)13-24-22(25)18-5-6-19(26-2)21(28-4)20(18)27-3/h5-6,14-17H,7-13H2,1-4H3,(H,24,25)/t14-,15?,16?,17?,23?/m0/s1.
What are the key properties of N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide?
N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide has a molecular weight of 403.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-adamantyloxy)propyl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 7322140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).