(1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C18H29N3O4 — CID 25314698

IUPAC(1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(N(C)C)cc2)[C@@H]1O
InChIInChI=1S/C18H29N3O4/c1-21(2)13-6-4-12(5-7-13)10-20-15-14-11-24-18(25-14)16(17(15)22)19-8-9-23-3/h4-7,14-20,22H,8-11H2,1-3H3/t14-,15-,16-,17+,18-/m1/s1
InChIKeyXFXAMLOKYITYLH-HSFUPAIVSA-N
MW351.45 g/mol
LogP-0.07
Rot. Bonds8

About (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 25314698) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID25314698
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(N(C)C)cc2)[C@@H]1O
InChIInChI=1S/C18H29N3O4/c1-21(2)13-6-4-12(5-7-13)10-20-15-14-11-24-18(25-14)16(17(15)22)19-8-9-23-3/h4-7,14-20,22H,8-11H2,1-3H3/t14-,15-,16-,17+,18-/m1/s1
InChIKeyXFXAMLOKYITYLH-HSFUPAIVSA-N
XLogP-0.07
TPSA75.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 25314698) is (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is COCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(N(C)C)cc2)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is XFXAMLOKYITYLH-HSFUPAIVSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-21(2)13-6-4-12(5-7-13)10-20-15-14-11-24-18(25-14)16(17(15)22)19-8-9-23-3/h4-7,14-20,22H,8-11H2,1-3H3/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 351.45 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25314698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).