2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide

C25H48N2O5 — CID 155516657

IUPAC2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide
SMILESCCCCCCCCCCCCNCCNC(=O)C[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C25H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-26-15-16-27-22(29)19-25(30)17-20(28)23-21(18-25)31-24(2,3)32-23/h20-21,23,26,28,30H,4-19H2,1-3H3,(H,27,29)/t20-,21-,23+,25-/m1/s1
InChIKeyBRYYSYPRHKKQKE-NTNMUZRVSA-N
MW456.67 g/mol
LogP3.41
Rot. Bonds16

About 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide

2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide (PubChem CID 155516657) has the molecular formula C25H48N2O5 and a molecular weight of 456.67 g/mol. Its IUPAC name is 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide
PubChem CID155516657
Molecular FormulaC25H48N2O5
Molecular Weight456.67 g/mol
Exact Mass456.36
IUPAC Name2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide
SMILESCCCCCCCCCCCCNCCNC(=O)C[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C25H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-26-15-16-27-22(29)19-25(30)17-20(28)23-21(18-25)31-24(2,3)32-23/h20-21,23,26,28,30H,4-19H2,1-3H3,(H,27,29)/t20-,21-,23+,25-/m1/s1
InChIKeyBRYYSYPRHKKQKE-NTNMUZRVSA-N
XLogP3.41
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(dodecylamino)ethyl]-1,1-dimethylurea
CID 83113481
(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-N-(2-phenylethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 86345872
(3aR,5R,7R,7aS)-N-[[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]methyl]-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxamide
CID 101259833
trans-(3R,5R)-N-hexadecyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
CID 42602888
3-(hexylamino)-N-tetradecylpropanamide
CID 58105395
N-[2-[2-(hexanoylamino)ethylamino]ethyl]hexanamide
CID 101386033
N-hexyl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107030496
carbonic acid;N-hexylhexan-1-amine
CID 174995198
N-hexyl-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242387
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
2,2-dimethyl-N-[2-(octylamino)ethyl]propanamide
CID 157310048
N-[2-(2-hydroxyethylamino)ethyl]undecanamide
CID 102117562

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide?
The IUPAC name of 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide (CID 155516657) is 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide?
The canonical SMILES for 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide is CCCCCCCCCCCCNCCNC(=O)C[C@@]1(O)C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide?
The InChIKey is BRYYSYPRHKKQKE-NTNMUZRVSA-N. The full InChI is InChI=1S/C25H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-26-15-16-27-22(29)19-25(30)17-20(28)23-21(18-25)31-24(2,3)32-23/h20-21,23,26,28,30H,4-19H2,1-3H3,(H,27,29)/t20-,21-,23+,25-/m1/s1.
What are the key properties of 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide?
2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide has a molecular weight of 456.67 g/mol, XLogP of 3.41, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-N-[2-(dodecylamino)ethyl]acetamide is sourced from PubChem (CID 155516657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).