N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline

C21H17Cl2N5O — CID 121264482

IUPACN-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline
SMILESNN(NC(c1ccccc1)c1nc(-c2ccccc2)no1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2N5O/c22-17-12-11-16(13-18(17)23)28(24)26-19(14-7-3-1-4-8-14)21-25-20(27-29-21)15-9-5-2-6-10-15/h1-13,19,26H,24H2
InChIKeyRKSWLUSHIKTIHR-UHFFFAOYSA-N
MW426.31 g/mol
LogP5.02
Rot. Bonds6

About N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline

N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline (PubChem CID 121264482) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline.

Molecular Properties

Compound NameN-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline
PubChem CID121264482
Molecular FormulaC21H17Cl2N5O
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC NameN-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline
SMILESNN(NC(c1ccccc1)c1nc(-c2ccccc2)no1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2N5O/c22-17-12-11-16(13-18(17)23)28(24)26-19(14-7-3-1-4-8-14)21-25-20(27-29-21)15-9-5-2-6-10-15/h1-13,19,26H,24H2
InChIKeyRKSWLUSHIKTIHR-UHFFFAOYSA-N
XLogP5.02
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline 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

3,4-dichloro-N-[(3,4-dichlorophenyl)-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 73050827
6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-2-amine
CID 121264246
5-(3,4-dichlorophenyl)-3-phenyl-1,2,4-oxadiazole
CID 704271
6-chloro-N-[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 73050826
3-chloro-N-[(4-chlorophenyl)-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 73050832
1-(2,4-dichlorophenyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 78819544
3-(3-bromo-4-chlorophenyl)-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
CID 115565461
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933167
1-phenyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 104847315
3-chloro-N-[(4-ethylphenyl)-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 73050839
1-methyl-N-[(R)-phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-3-amine
CID 97075709

Frequently Asked Questions

What is the IUPAC name of N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline?
The IUPAC name of N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline (CID 121264482) is N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline.
What is the SMILES notation for N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline?
The canonical SMILES for N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline is NN(NC(c1ccccc1)c1nc(-c2ccccc2)no1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline?
The InChIKey is RKSWLUSHIKTIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c22-17-12-11-16(13-18(17)23)28(24)26-19(14-7-3-1-4-8-14)21-25-20(27-29-21)15-9-5-2-6-10-15/h1-13,19,26H,24H2.
What are the key properties of N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline?
N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline has a molecular weight of 426.31 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-3,4-dichloro-N-[[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]aniline is sourced from PubChem (CID 121264482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).