N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide

C20H27NO — CID 98095522

IUPACN-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide
SMILESC[C@]12CC3CC(CNC(=O)c4ccccc4)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C20H27NO/c1-18-8-15-9-19(2,11-18)13-20(10-15,12-18)14-21-17(22)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,22)/t15?,18-,19-,20?/m1/s1
InChIKeyVDRKYEGHGBJMJA-QJTDPOQLSA-N
MW297.44 g/mol
LogP4.41
Rot. Bonds3

About N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide

N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide (PubChem CID 98095522) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide
PubChem CID98095522
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC NameN-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide
SMILESC[C@]12CC3CC(CNC(=O)c4ccccc4)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C20H27NO/c1-18-8-15-9-19(2,11-18)13-20(10-15,12-18)14-21-17(22)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,22)/t15?,18-,19-,20?/m1/s1
InChIKeyVDRKYEGHGBJMJA-QJTDPOQLSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide?
The IUPAC name of N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide (CID 98095522) is N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide.
What is the SMILES notation for N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide?
The canonical SMILES for N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide is C[C@]12CC3CC(CNC(=O)c4ccccc4)(C1)C[C@](C)(C3)C2.
What is the InChIKey of N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide?
The InChIKey is VDRKYEGHGBJMJA-QJTDPOQLSA-N. The full InChI is InChI=1S/C20H27NO/c1-18-8-15-9-19(2,11-18)13-20(10-15,12-18)14-21-17(22)16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,22)/t15?,18-,19-,20?/m1/s1.
What are the key properties of N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide?
N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide has a molecular weight of 297.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide is sourced from PubChem (CID 98095522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).