(2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine

C20H29N3O — CID 155501174

IUPAC(2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine
SMILESCC(C)(C)[C@H]1CN(CCCn2ccnc2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C20H29N3O/c1-20(2,3)19-15-23(12-7-11-22-13-10-21-16-22)14-18(24-19)17-8-5-4-6-9-17/h4-6,8-10,13,16,18-19H,7,11-12,14-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyKHNGHUKZJVUHGE-RBUKOAKNSA-N
MW327.47 g/mol
LogP3.76
Rot. Bonds5

About (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine

(2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine (PubChem CID 155501174) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine.

Molecular Properties

Compound Name(2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine
PubChem CID155501174
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine
SMILESCC(C)(C)[C@H]1CN(CCCn2ccnc2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C20H29N3O/c1-20(2,3)19-15-23(12-7-11-22-13-10-21-16-22)14-18(24-19)17-8-5-4-6-9-17/h4-6,8-10,13,16,18-19H,7,11-12,14-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyKHNGHUKZJVUHGE-RBUKOAKNSA-N
XLogP3.76
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine?
The IUPAC name of (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine (CID 155501174) is (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine.
What is the SMILES notation for (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine?
The canonical SMILES for (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine is CC(C)(C)[C@H]1CN(CCCn2ccnc2)C[C@@H](c2ccccc2)O1.
What is the InChIKey of (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine?
The InChIKey is KHNGHUKZJVUHGE-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H29N3O/c1-20(2,3)19-15-23(12-7-11-22-13-10-21-16-22)14-18(24-19)17-8-5-4-6-9-17/h4-6,8-10,13,16,18-19H,7,11-12,14-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine?
(2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine has a molecular weight of 327.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-tert-butyl-4-(3-imidazol-1-ylpropyl)-6-phenylmorpholine is sourced from PubChem (CID 155501174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).