1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine

C29H30ClN3O2 — CID 56675978

IUPAC1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine
SMILESCc1ccc(CNC(c2cccc(Cl)c2)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1
InChIInChI=1S/C29H30ClN3O2/c1-21-10-12-23(13-11-21)20-31-27(24-8-5-9-25(30)19-24)28-32-26(18-22-6-3-2-4-7-22)29(35-28)33-14-16-34-17-15-33/h2-13,19,27,31H,14-18,20H2,1H3
InChIKeyKHZGUGLBAXSGSY-UHFFFAOYSA-N
MW488.03 g/mol
LogP5.94
Rot. Bonds8

About 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine

1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine (PubChem CID 56675978) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine
PubChem CID56675978
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine
SMILESCc1ccc(CNC(c2cccc(Cl)c2)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1
InChIInChI=1S/C29H30ClN3O2/c1-21-10-12-23(13-11-21)20-31-27(24-8-5-9-25(30)19-24)28-32-26(18-22-6-3-2-4-7-22)29(35-28)33-14-16-34-17-15-33/h2-13,19,27,31H,14-18,20H2,1H3
InChIKeyKHZGUGLBAXSGSY-UHFFFAOYSA-N
XLogP5.94
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine?
The IUPAC name of 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine (CID 56675978) is 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine is Cc1ccc(CNC(c2cccc(Cl)c2)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1.
What is the InChIKey of 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine?
The InChIKey is KHZGUGLBAXSGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-21-10-12-23(13-11-21)20-31-27(24-8-5-9-25(30)19-24)28-32-26(18-22-6-3-2-4-7-22)29(35-28)33-14-16-34-17-15-33/h2-13,19,27,31H,14-18,20H2,1H3.
What are the key properties of 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine?
1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine has a molecular weight of 488.03 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]methanamine is sourced from PubChem (CID 56675978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).