4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide

C25H33N3O3 — CID 110130622

IUPAC4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide
SMILESCCN(C(=O)c1ccc(N(C)C)cc1)[C@@H]1CCO[C@H](c2ccc(C(=O)N(C)C)cc2)C1
InChIInChI=1S/C25H33N3O3/c1-6-28(25(30)20-11-13-21(14-12-20)26(2)3)22-15-16-31-23(17-22)18-7-9-19(10-8-18)24(29)27(4)5/h7-14,22-23H,6,15-17H2,1-5H3/t22-,23+/m1/s1
InChIKeyCVNDCBIWFIPHCV-PKTZIBPZSA-N
MW423.56 g/mol
LogP3.84
Rot. Bonds6

About 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide

4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide (PubChem CID 110130622) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide
PubChem CID110130622
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide
SMILESCCN(C(=O)c1ccc(N(C)C)cc1)[C@@H]1CCO[C@H](c2ccc(C(=O)N(C)C)cc2)C1
InChIInChI=1S/C25H33N3O3/c1-6-28(25(30)20-11-13-21(14-12-20)26(2)3)22-15-16-31-23(17-22)18-7-9-19(10-8-18)24(29)27(4)5/h7-14,22-23H,6,15-17H2,1-5H3/t22-,23+/m1/s1
InChIKeyCVNDCBIWFIPHCV-PKTZIBPZSA-N
XLogP3.84
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide (CID 110130622) is 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide is CCN(C(=O)c1ccc(N(C)C)cc1)[C@@H]1CCO[C@H](c2ccc(C(=O)N(C)C)cc2)C1.
What is the InChIKey of 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide?
The InChIKey is CVNDCBIWFIPHCV-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-6-28(25(30)20-11-13-21(14-12-20)26(2)3)22-15-16-31-23(17-22)18-7-9-19(10-8-18)24(29)27(4)5/h7-14,22-23H,6,15-17H2,1-5H3/t22-,23+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide?
4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide has a molecular weight of 423.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 110130622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).