3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

C27H27ClN4O3 — CID 174704712

IUPAC3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
SMILESCc1cc(C)cc(NC(c2cccc(Cl)c2)c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c1
InChIInChI=1S/C27H27ClN4O3/c1-17-12-18(2)14-23(13-17)30-25(21-4-3-5-22(28)15-21)27-31-26(32-35-27)20-8-6-19(7-9-20)16-29-11-10-24(33)34/h3-9,12-15,25,29-30H,10-11,16H2,1-2H3,(H,33,34)
InChIKeyQKQPCQFGIUNKOU-UHFFFAOYSA-N
MW490.99 g/mol
LogP5.77
Rot. Bonds10

About 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (PubChem CID 174704712) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
PubChem CID174704712
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
SMILESCc1cc(C)cc(NC(c2cccc(Cl)c2)c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c1
InChIInChI=1S/C27H27ClN4O3/c1-17-12-18(2)14-23(13-17)30-25(21-4-3-5-22(28)15-21)27-31-26(32-35-27)20-8-6-19(7-9-20)16-29-11-10-24(33)34/h3-9,12-15,25,29-30H,10-11,16H2,1-2H3,(H,33,34)
InChIKeyQKQPCQFGIUNKOU-UHFFFAOYSA-N
XLogP5.77
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 174704681
3-[[4-[5-[2-(3,5-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 174691932
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352
3-chloro-N-[(4-ethylphenyl)-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 73050839
2-(3-chlorophenyl)-2-(3,5-dimethylanilino)acetic acid
CID 174705607
3-[[4-[5-[3-cyano-4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;hydrochloride
CID 158315071
4-[2-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]methylamino]ethyl]phenol
CID 69099723
3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781724
3-chloro-N-[(4-chlorophenyl)-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 73050832
3-[[4-[5-[4-(2-cyanophenyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781771
3-[[4-[1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)ethyl]phenyl]methylamino]propanoic acid
CID 67962043
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933167

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (CID 174704712) is 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is Cc1cc(C)cc(NC(c2cccc(Cl)c2)c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)c1.
What is the InChIKey of 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
The InChIKey is QKQPCQFGIUNKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-17-12-18(2)14-23(13-17)30-25(21-4-3-5-22(28)15-21)27-31-26(32-35-27)20-8-6-19(7-9-20)16-29-11-10-24(33)34/h3-9,12-15,25,29-30H,10-11,16H2,1-2H3,(H,33,34).
What are the key properties of 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?
3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid has a molecular weight of 490.99 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(3-chlorophenyl)-(3,5-dimethylanilino)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 174704712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).