6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide

C24H34N2O7 — CID 22872504

IUPAC6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide
SMILESCCOCOc1c2c(cc([C@H]3C=C[C@H]4OC(C)(C)O[C@H]4[C@@H]3N)c1C(=O)N(CC)CC)OCO2
InChIInChI=1S/C24H34N2O7/c1-6-26(7-2)23(27)18-15(11-17-21(31-13-29-17)22(18)30-12-28-8-3)14-9-10-16-20(19(14)25)33-24(4,5)32-16/h9-11,14,16,19-20H,6-8,12-13,25H2,1-5H3/t14-,16-,19-,20-/m1/s1
InChIKeyFOWHJHZRZMJOIA-BGRCLHOASA-N
MW462.54 g/mol
LogP2.77
Rot. Bonds8

About 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide

6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 22872504) has the molecular formula C24H34N2O7 and a molecular weight of 462.54 g/mol. Its IUPAC name is 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide
PubChem CID22872504
Molecular FormulaC24H34N2O7
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide
SMILESCCOCOc1c2c(cc([C@H]3C=C[C@H]4OC(C)(C)O[C@H]4[C@@H]3N)c1C(=O)N(CC)CC)OCO2
InChIInChI=1S/C24H34N2O7/c1-6-26(7-2)23(27)18-15(11-17-21(31-13-29-17)22(18)30-12-28-8-3)14-9-10-16-20(19(14)25)33-24(4,5)32-16/h9-11,14,16,19-20H,6-8,12-13,25H2,1-5H3/t14-,16-,19-,20-/m1/s1
InChIKeyFOWHJHZRZMJOIA-BGRCLHOASA-N
XLogP2.77
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide (CID 22872504) is 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide is CCOCOc1c2c(cc([C@H]3C=C[C@H]4OC(C)(C)O[C@H]4[C@@H]3N)c1C(=O)N(CC)CC)OCO2.
What is the InChIKey of 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is FOWHJHZRZMJOIA-BGRCLHOASA-N. The full InChI is InChI=1S/C24H34N2O7/c1-6-26(7-2)23(27)18-15(11-17-21(31-13-29-17)22(18)30-12-28-8-3)14-9-10-16-20(19(14)25)33-24(4,5)32-16/h9-11,14,16,19-20H,6-8,12-13,25H2,1-5H3/t14-,16-,19-,20-/m1/s1.
What are the key properties of 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide?
6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,4R,5R,7aR)-4-amino-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-4-(ethoxymethoxy)-N,N-diethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 22872504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).