2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile

C20H17Cl2N3O — CID 45269799

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile
SMILESCc1cc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1
InChIInChI=1S/C20H17Cl2N3O/c1-13-9-20(26-24-13)14(2)25(12-16-5-3-4-6-18(16)21)17-8-7-15(11-23)19(22)10-17/h3-10,14H,12H2,1-2H3
InChIKeyMWUDMNDCUJFTIP-UHFFFAOYSA-N
MW386.28 g/mol
LogP5.93
Rot. Bonds5

About 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile (PubChem CID 45269799) has the molecular formula C20H17Cl2N3O and a molecular weight of 386.28 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile
PubChem CID45269799
Molecular FormulaC20H17Cl2N3O
Molecular Weight386.28 g/mol
Exact Mass385.07
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile
SMILESCc1cc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1
InChIInChI=1S/C20H17Cl2N3O/c1-13-9-20(26-24-13)14(2)25(12-16-5-3-4-6-18(16)21)17-8-7-15(11-23)19(22)10-17/h3-10,14H,12H2,1-2H3
InChIKeyMWUDMNDCUJFTIP-UHFFFAOYSA-N
XLogP5.93
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile (CID 45269799) is 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile is Cc1cc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile?
The InChIKey is MWUDMNDCUJFTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O/c1-13-9-20(26-24-13)14(2)25(12-16-5-3-4-6-18(16)21)17-8-7-15(11-23)19(22)10-17/h3-10,14H,12H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile has a molecular weight of 386.28 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-methyl-1,2-oxazol-5-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 45269799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).