(4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide

C23H28N2O3 — CID 52501868

IUPAC(4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
SMILESO=C(Nc1ccccc1OCCc1ccccc1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H28N2O3/c26-23(25-15-17-28-22-13-7-5-11-20(22)25)24-19-10-4-6-12-21(19)27-16-14-18-8-2-1-3-9-18/h1-4,6,8-10,12,20,22H,5,7,11,13-17H2,(H,24,26)/t20-,22+/m1/s1
InChIKeyUUVWLXQQNDRRTH-IRLDBZIGSA-N
MW380.49 g/mol
LogP4.48
Rot. Bonds5

About (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide

(4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide (PubChem CID 52501868) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
PubChem CID52501868
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
SMILESO=C(Nc1ccccc1OCCc1ccccc1)N1CCO[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H28N2O3/c26-23(25-15-17-28-22-13-7-5-11-20(22)25)24-19-10-4-6-12-21(19)27-16-14-18-8-2-1-3-9-18/h1-4,6,8-10,12,20,22H,5,7,11,13-17H2,(H,24,26)/t20-,22+/m1/s1
InChIKeyUUVWLXQQNDRRTH-IRLDBZIGSA-N
XLogP4.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide with MolForge

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Related Compounds

(4aR,8aR)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 52501869
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
(3S,4S)-3,4-dihydroxy-N-[2-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
CID 118761290
(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 118778108
1-methyl-3-[2-(2-phenylethoxy)phenyl]urea
CID 47033729
(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 100705765
(2R)-2-ethyl-3-oxo-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
CID 125159496
1-ethylsulfonyl-N-[2-(2-phenylethoxy)phenyl]piperidine-4-carboxamide
CID 55674924
2-[[2-(3-phenylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17131410
N-[2-(2-phenylethoxy)phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55675133
4-benzyl-N-[2-(oxan-2-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 60577763
N-(4-chloro-2-methoxy-5-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 47049665

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The IUPAC name of (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide (CID 52501868) is (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The canonical SMILES for (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide is O=C(Nc1ccccc1OCCc1ccccc1)N1CCO[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
The InChIKey is UUVWLXQQNDRRTH-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-23(25-15-17-28-22-13-7-5-11-20(22)25)24-19-10-4-6-12-21(19)27-16-14-18-8-2-1-3-9-18/h1-4,6,8-10,12,20,22H,5,7,11,13-17H2,(H,24,26)/t20-,22+/m1/s1.
What are the key properties of (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide?
(4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-[2-(2-phenylethoxy)phenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 52501868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).