N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline

C23H28N2O7 — CID 78137850

IUPACN-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C[N+](=O)[O-])C2OC3OC(C)(C)OC3C2OCc2ccccc2)cc1
InChIInChI=1S/C23H28N2O7/c1-23(2)31-21-20(29-14-15-7-5-4-6-8-15)19(30-22(21)32-23)18(13-25(26)27)24-16-9-11-17(28-3)12-10-16/h4-12,18-22,24H,13-14H2,1-3H3
InChIKeyMZJHMNCSLBKZOK-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.21
Rot. Bonds9

About N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline

N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline (PubChem CID 78137850) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline
PubChem CID78137850
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC NameN-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C[N+](=O)[O-])C2OC3OC(C)(C)OC3C2OCc2ccccc2)cc1
InChIInChI=1S/C23H28N2O7/c1-23(2)31-21-20(29-14-15-7-5-4-6-8-15)19(30-22(21)32-23)18(13-25(26)27)24-16-9-11-17(28-3)12-10-16/h4-12,18-22,24H,13-14H2,1-3H3
InChIKeyMZJHMNCSLBKZOK-UHFFFAOYSA-N
XLogP3.21
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline with MolForge

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Related Compounds

(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-nitroethanol
CID 11602517
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11590003
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanamine
CID 22815277
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclopropylamino)propan-1-ol
CID 11187617
(3aR,5R,6S,6aR)-5-[(1R)-1,2-bis[(4-methoxyphenyl)methoxy]ethyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100990462
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11512177

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline?
The IUPAC name of N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline (CID 78137850) is N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline.
What is the SMILES notation for N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline?
The canonical SMILES for N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline is COc1ccc(NC(C[N+](=O)[O-])C2OC3OC(C)(C)OC3C2OCc2ccccc2)cc1.
What is the InChIKey of N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline?
The InChIKey is MZJHMNCSLBKZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-23(2)31-21-20(29-14-15-7-5-4-6-8-15)19(30-22(21)32-23)18(13-25(26)27)24-16-9-11-17(28-3)12-10-16/h4-12,18-22,24H,13-14H2,1-3H3.
What are the key properties of N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline?
N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline has a molecular weight of 444.48 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline is sourced from PubChem (CID 78137850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).