N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide

C21H29NO — CID 7929646

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C21H29NO/c1-13-5-4-6-19(14(13)2)20(23)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H,22,23)/t15-,16?,17?,18?,21?/m1/s1
InChIKeyYSSMAMLRMPUNBF-NEFAXPCMSA-N
MW311.47 g/mol
LogP4.64
Rot. Bonds3

About N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide

N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide (PubChem CID 7929646) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
PubChem CID7929646
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C21H29NO/c1-13-5-4-6-19(14(13)2)20(23)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H,22,23)/t15-,16?,17?,18?,21?/m1/s1
InChIKeyYSSMAMLRMPUNBF-NEFAXPCMSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide (CID 7929646) is N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide?
The InChIKey is YSSMAMLRMPUNBF-NEFAXPCMSA-N. The full InChI is InChI=1S/C21H29NO/c1-13-5-4-6-19(14(13)2)20(23)22-15(3)21-10-16-7-17(11-21)9-18(8-16)12-21/h4-6,15-18H,7-12H2,1-3H3,(H,22,23)/t15-,16?,17?,18?,21?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide has a molecular weight of 311.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 7929646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).