(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide

C27H32N2O3 — CID 92769867

IUPAC(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide
SMILESCOc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C27H32N2O3/c1-17(16-27(2,3)4)14-24(30)28-22-15-19(11-13-23(22)31-5)26-21-12-10-18-8-6-7-9-20(18)25(21)29-32-26/h6-9,11,13,15,17H,10,12,14,16H2,1-5H3,(H,28,30)/t17-/m1/s1
InChIKeyBQDFMTXFBPBKKC-QGZVFWFLSA-N
MW432.56 g/mol
LogP6.52
Rot. Bonds6

About (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide

(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide (PubChem CID 92769867) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound Name(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide
PubChem CID92769867
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide
SMILESCOc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C27H32N2O3/c1-17(16-27(2,3)4)14-24(30)28-22-15-19(11-13-23(22)31-5)26-21-12-10-18-8-6-7-9-20(18)25(21)29-32-26/h6-9,11,13,15,17H,10,12,14,16H2,1-5H3,(H,28,30)/t17-/m1/s1
InChIKeyBQDFMTXFBPBKKC-QGZVFWFLSA-N
XLogP6.52
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide with MolForge

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Related Compounds

1-tert-butyl-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
CID 46101220
(3R)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,3,5,5-tetramethylhexanamide
CID 92768718
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N,2,2-trimethylpropanamide
CID 46101067
1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole
CID 24800556
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-phenylbutanamide
CID 46101224
(3R)-3,5,5-trimethyl-N-[2-(2H-tetrazol-5-yl)phenyl]hexanamide
CID 95246521
N-(5-tert-butyl-2-methoxyphenyl)-3,3-diphenylpropanamide
CID 2457700
3-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 11996413
N-[5-(5,6-dihydro-4H-cyclopenta[c][1,2]oxazol-3-yl)-2-methoxyphenyl]-3-(trifluoromethoxy)benzamide
CID 46101142
N-[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]-3-methylpentanamide
CID 114875807
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 45493199
2-(1,3-dihydroisoindol-2-yl)-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 131912300

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide?
The IUPAC name of (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide (CID 92769867) is (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide is COc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)C[C@@H](C)CC(C)(C)C.
What is the InChIKey of (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide?
The InChIKey is BQDFMTXFBPBKKC-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-17(16-27(2,3)4)14-24(30)28-22-15-19(11-13-23(22)31-5)26-21-12-10-18-8-6-7-9-20(18)25(21)29-32-26/h6-9,11,13,15,17H,10,12,14,16H2,1-5H3,(H,28,30)/t17-/m1/s1.
What are the key properties of (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide?
(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide has a molecular weight of 432.56 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 92769867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).