N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide

C16H21NO4 — CID 124892081

IUPACN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C16H21NO4/c1-19-13-5-3-2-4-12(13)16(18)17-11-6-7-14-15(10-11)21-9-8-20-14/h2-5,11,14-15H,6-10H2,1H3,(H,17,18)/t11-,14-,15+/m1/s1
InChIKeyMBKBSLMKLGBAPO-DFBGVHRSSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds3

About N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide

N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide (PubChem CID 124892081) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide
PubChem CID124892081
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC NameN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C16H21NO4/c1-19-13-5-3-2-4-12(13)16(18)17-11-6-7-14-15(10-11)21-9-8-20-14/h2-5,11,14-15H,6-10H2,1H3,(H,17,18)/t11-,14-,15+/m1/s1
InChIKeyMBKBSLMKLGBAPO-DFBGVHRSSA-N
XLogP1.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide with MolForge

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Related Compounds

2-methoxy-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]benzamide
CID 1235931
N-(4-bromocyclohexyl)-2-methoxybenzamide
CID 113274302
2-methoxy-N-[4-[[4-[(2-methoxybenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 5173361
2-methoxy-N-piperidin-4-ylbenzamide
CID 16780894
2-methoxy-N-[4-(propylamino)cyclohexyl]benzamide
CID 43653454
N-[2-(cyclopropylamino)ethyl]-2-methoxybenzamide
CID 62665285
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]pyridine-4-carboxamide
CID 124760013
N-[(1S,3S,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-methoxybenzamide
CID 98783443
N-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
CID 56679119
N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-6-methoxy-1H-indole-2-carboxamide
CID 124875145
2-methoxy-N-(4-pyrazol-1-ylcyclohexyl)benzamide
CID 126855667
N-[(4aS,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]thiophene-3-carboxamide
CID 124843923

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide?
The IUPAC name of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide (CID 124892081) is N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1.
What is the InChIKey of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide?
The InChIKey is MBKBSLMKLGBAPO-DFBGVHRSSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-13-5-3-2-4-12(13)16(18)17-11-6-7-14-15(10-11)21-9-8-20-14/h2-5,11,14-15H,6-10H2,1H3,(H,17,18)/t11-,14-,15+/m1/s1.
What are the key properties of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide?
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide has a molecular weight of 291.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-methoxybenzamide is sourced from PubChem (CID 124892081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).