1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride

C18H28ClNO3 — CID 17065259

IUPAC1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride
SMILESCC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C18H27NO3.ClH/c1-14(13-19-9-11-21-12-10-19)22-17(20)15-5-7-16(8-6-15)18(2,3)4;/h5-8,14H,9-13H2,1-4H3;1H
InChIKeyROWXXWHNAJMFSN-UHFFFAOYSA-N
MW341.88 g/mol
LogP3.28
Rot. Bonds4

About 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride

1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride (PubChem CID 17065259) has the molecular formula C18H28ClNO3 and a molecular weight of 341.88 g/mol. Its IUPAC name is 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride.

Molecular Properties

Compound Name1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride
PubChem CID17065259
Molecular FormulaC18H28ClNO3
Molecular Weight341.88 g/mol
Exact Mass341.18
IUPAC Name1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride
SMILESCC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C18H27NO3.ClH/c1-14(13-19-9-11-21-12-10-19)22-17(20)15-5-7-16(8-6-15)18(2,3)4;/h5-8,14H,9-13H2,1-4H3;1H
InChIKeyROWXXWHNAJMFSN-UHFFFAOYSA-N
XLogP3.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride?
The IUPAC name of 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride (CID 17065259) is 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride.
What is the SMILES notation for 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride?
The canonical SMILES for 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride is CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride?
The InChIKey is ROWXXWHNAJMFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.ClH/c1-14(13-19-9-11-21-12-10-19)22-17(20)15-5-7-16(8-6-15)18(2,3)4;/h5-8,14H,9-13H2,1-4H3;1H.
What are the key properties of 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride?
1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate;hydrochloride is sourced from PubChem (CID 17065259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).