4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine

C40H53FN4O — CID 67397485

IUPAC4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine
SMILESCCN(CC)C(CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1)c1nc(Cc2ccccc2)c(NC(C)Cc2ccccc2)o1
InChIInChI=1S/C40H53FN4O/c1-6-45(7-2)37(28-32-18-20-33(21-19-32)38(44(4)5)34-22-24-35(41)25-23-34)40-43-36(27-31-16-12-9-13-17-31)39(46-40)42-29(3)26-30-14-10-8-11-15-30/h8-17,22-25,29,32-33,37-38,42H,6-7,18-21,26-28H2,1-5H3
InChIKeyZPXBWQWYHMLWGN-UHFFFAOYSA-N
MW624.89 g/mol
LogP9.33
Rot. Bonds15

About 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine

4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine (PubChem CID 67397485) has the molecular formula C40H53FN4O and a molecular weight of 624.89 g/mol. Its IUPAC name is 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine
PubChem CID67397485
Molecular FormulaC40H53FN4O
Molecular Weight624.89 g/mol
Exact Mass624.42
IUPAC Name4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine
SMILESCCN(CC)C(CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1)c1nc(Cc2ccccc2)c(NC(C)Cc2ccccc2)o1
InChIInChI=1S/C40H53FN4O/c1-6-45(7-2)37(28-32-18-20-33(21-19-32)38(44(4)5)34-22-24-35(41)25-23-34)40-43-36(27-31-16-12-9-13-17-31)39(46-40)42-29(3)26-30-14-10-8-11-15-30/h8-17,22-25,29,32-33,37-38,42H,6-7,18-21,26-28H2,1-5H3
InChIKeyZPXBWQWYHMLWGN-UHFFFAOYSA-N
XLogP9.33
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.89
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N-((4-phenyl-2-propyloxazol-5-yl)methyl)ethanamine
CID 49798341
2-(4-benzhydrylpiperazin-1-yl)-N-[(2-methyl-4-phenyl-1,3-oxazol-5-yl)methyl]ethanamine
CID 49798360
N-[1-(4-benzyl-5-piperidin-1-yl-1,3-oxazol-2-yl)-3-phenylpropyl]-2-methylpropan-1-amine
CID 56658846
1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 56661830
1-cyclopropyl-N-[(4-methylphenyl)methyl]-1-(4-phenyl-5-piperidin-1-yl-1,3-oxazol-2-yl)methanamine
CID 56665001
1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclohexyl-N-[(4-methylphenyl)methyl]methanamine
CID 56675750
1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-N-[(4-methylphenyl)methyl]-1-phenylmethanamine
CID 56679283
1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-methyl-N-[(4-methylphenyl)methyl]butan-1-amine
CID 56682147
1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine
CID 101133612
2-Benzyl-5-[(4-fluorobenzyl)amino]-1,3-oxazole-4-carbonitrile
CID 7124190
2-Benzhydryl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 34924657
3-methyl-1-(5-morpholin-4-yl-4-phenyl-1,3-oxazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 56658352

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine?
The IUPAC name of 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine (CID 67397485) is 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine is CCN(CC)C(CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1)c1nc(Cc2ccccc2)c(NC(C)Cc2ccccc2)o1.
What is the InChIKey of 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine?
The InChIKey is ZPXBWQWYHMLWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53FN4O/c1-6-45(7-2)37(28-32-18-20-33(21-19-32)38(44(4)5)34-22-24-35(41)25-23-34)40-43-36(27-31-16-12-9-13-17-31)39(46-40)42-29(3)26-30-14-10-8-11-15-30/h8-17,22-25,29,32-33,37-38,42H,6-7,18-21,26-28H2,1-5H3.
What are the key properties of 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine?
4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine has a molecular weight of 624.89 g/mol, XLogP of 9.33, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[1-(diethylamino)-2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-N-(1-phenylpropan-2-yl)-1,3-oxazol-5-amine is sourced from PubChem (CID 67397485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).