N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide

C23H26N2O4 — CID 11668360

IUPACN-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide
SMILESCOC1=NOC2CC[C@](CNC(=O)c3ccccc3OC)(c3ccccc3)C[C@H]12
InChIInChI=1S/C23H26N2O4/c1-27-19-11-7-6-10-17(19)21(26)24-15-23(16-8-4-3-5-9-16)13-12-20-18(14-23)22(28-2)25-29-20/h3-11,18,20H,12-15H2,1-2H3,(H,24,26)/t18-,20?,23-/m0/s1
InChIKeySDWFMBPCPQNPFL-MQIAWJGPSA-N
MW394.47 g/mol
LogP3.52
Rot. Bonds5

About N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide

N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide (PubChem CID 11668360) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide
PubChem CID11668360
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide
SMILESCOC1=NOC2CC[C@](CNC(=O)c3ccccc3OC)(c3ccccc3)C[C@H]12
InChIInChI=1S/C23H26N2O4/c1-27-19-11-7-6-10-17(19)21(26)24-15-23(16-8-4-3-5-9-16)13-12-20-18(14-23)22(28-2)25-29-20/h3-11,18,20H,12-15H2,1-2H3,(H,24,26)/t18-,20?,23-/m0/s1
InChIKeySDWFMBPCPQNPFL-MQIAWJGPSA-N
XLogP3.52
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
[(1R,3S)-3-[[(2-methoxybenzoyl)amino]methyl]-3-phenylcyclohexyl] acetate
CID 54173169
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(1-hydroxycyclohexyl)-N-methylcarbamate
CID 54069418
2-methoxy-N-[[1-phenyl-4-(pyridin-2-ylmethylamino)cyclohexyl]methyl]benzamide
CID 70829537
2-methoxy-N-[[4-(2-oxoimidazolidin-1-yl)-1-phenylcyclohexyl]methyl]benzamide
CID 58842622
prop-2-enyl N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]-N-methylcarbamate
CID 18009457
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
CID 20596159
propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate
CID 20596182
N-[[4-(4-ethyl-2,5-dioxoimidazol-1-yl)-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 69415673

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide (CID 11668360) is N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide is COC1=NOC2CC[C@](CNC(=O)c3ccccc3OC)(c3ccccc3)C[C@H]12.
What is the InChIKey of N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide?
The InChIKey is SDWFMBPCPQNPFL-MQIAWJGPSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-27-19-11-7-6-10-17(19)21(26)24-15-23(16-8-4-3-5-9-16)13-12-20-18(14-23)22(28-2)25-29-20/h3-11,18,20H,12-15H2,1-2H3,(H,24,26)/t18-,20?,23-/m0/s1.
What are the key properties of N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide?
N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide has a molecular weight of 394.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,5R)-3-methoxy-5-phenyl-4,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-5-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 11668360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).