8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C22H28N2O3 — CID 92760139

IUPAC8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)-c1onc(C(=O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)c1CC2
InChIInChI=1S/C22H28N2O3/c1-13-9-15(12-22(2,3)11-13)23-21(25)19-17-8-6-14-5-7-16(26-4)10-18(14)20(17)27-24-19/h5,7,10,13,15H,6,8-9,11-12H2,1-4H3,(H,23,25)/t13-,15-/m1/s1
InChIKeySAIBBHAJSCCSER-UKRRQHHQSA-N
MW368.48 g/mol
LogP4.39
Rot. Bonds3

About 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 92760139) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID92760139
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)-c1onc(C(=O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)c1CC2
InChIInChI=1S/C22H28N2O3/c1-13-9-15(12-22(2,3)11-13)23-21(25)19-17-8-6-14-5-7-16(26-4)10-18(14)20(17)27-24-19/h5,7,10,13,15H,6,8-9,11-12H2,1-4H3,(H,23,25)/t13-,15-/m1/s1
InChIKeySAIBBHAJSCCSER-UKRRQHHQSA-N
XLogP4.39
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-methoxy-N-(2-methoxyethyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 46087308
8-methoxy-N,N-dipropyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 46087270
N-[5-(diethylamino)pentan-2-yl]-8-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 46092656
7-methoxy-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253421
3,4,5-trimethoxy-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzamide
CID 673811
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 3240737
4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673806
7-methoxy-N-pyridin-3-yl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 6621302
N-[(2,5-dimethoxyphenyl)methyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943610
N-(3,3-dimethylcyclopentyl)-2-hydroxy-4-methoxybenzamide
CID 115881718
N-[2-(2,4-dimethoxyphenyl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943651
2-hydroxy-4-methoxy-N-(3-methylcyclobutyl)benzamide
CID 115671067

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 92760139) is 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is COc1ccc2c(c1)-c1onc(C(=O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)c1CC2.
What is the InChIKey of 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is SAIBBHAJSCCSER-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-13-9-15(12-22(2,3)11-13)23-21(25)19-17-8-6-14-5-7-16(26-4)10-18(14)20(17)27-24-19/h5,7,10,13,15H,6,8-9,11-12H2,1-4H3,(H,23,25)/t13-,15-/m1/s1.
What are the key properties of 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 92760139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).