3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide

C21H24N2O2 — CID 99784164

IUPAC3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N[C@@H]2c3ccccc3CCC[C@@H]2C)c1
InChIInChI=1S/C21H24N2O2/c1-14-7-5-9-16-8-3-4-12-19(16)20(14)23-21(25)17-10-6-11-18(13-17)22-15(2)24/h3-4,6,8,10-14,20H,5,7,9H2,1-2H3,(H,22,24)(H,23,25)/t14-,20-/m0/s1
InChIKeyJYHAIRBHCOCLJF-XOBRGWDASA-N
MW336.44 g/mol
LogP4.09
Rot. Bonds3

About 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide

3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide (PubChem CID 99784164) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
PubChem CID99784164
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N[C@@H]2c3ccccc3CCC[C@@H]2C)c1
InChIInChI=1S/C21H24N2O2/c1-14-7-5-9-16-8-3-4-12-19(16)20(14)23-21(25)17-10-6-11-18(13-17)22-15(2)24/h3-4,6,8,10-14,20H,5,7,9H2,1-2H3,(H,22,24)(H,23,25)/t14-,20-/m0/s1
InChIKeyJYHAIRBHCOCLJF-XOBRGWDASA-N
XLogP4.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide with MolForge

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Related Compounds

3-acetamido-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]benzamide
CID 6598954
3-acetamido-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920330
4-acetamido-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7688434
3-acetamido-N-(4-hydroxycyclohexyl)benzamide
CID 43389328
N-(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)oxane-4-carboxamide
CID 166215337
N-(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 75435845
N-[(1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 102358584
3-(dimethylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2441074
N-[3-[[2-hydroxyethyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]phenyl]acetamide
CID 111333629
3-acetamido-N-(2,3-dihydro-1H-inden-5-ylmethyl)benzamide
CID 110793524
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?
The IUPAC name of 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide (CID 99784164) is 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide.
What is the SMILES notation for 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?
The canonical SMILES for 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide is CC(=O)Nc1cccc(C(=O)N[C@@H]2c3ccccc3CCC[C@@H]2C)c1.
What is the InChIKey of 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?
The InChIKey is JYHAIRBHCOCLJF-XOBRGWDASA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14-7-5-9-16-8-3-4-12-19(16)20(14)23-21(25)17-10-6-11-18(13-17)22-15(2)24/h3-4,6,8,10-14,20H,5,7,9H2,1-2H3,(H,22,24)(H,23,25)/t14-,20-/m0/s1.
What are the key properties of 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide?
3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide has a molecular weight of 336.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(5S,6S)-6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide is sourced from PubChem (CID 99784164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).