N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide

C24H23ClN4O2 — CID 166628681

IUPACN-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C24H23ClN4O2/c1-16(30)27-13-12-26-15-17-10-11-22-20(14-17)24(29-31-22)28-21-9-5-8-19(23(21)25)18-6-3-2-4-7-18/h2-11,14,26H,12-13,15H2,1H3,(H,27,30)(H,28,29)
InChIKeySOUATIXQLHVOIC-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.12
Rot. Bonds8

About N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide

N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide (PubChem CID 166628681) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide
PubChem CID166628681
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC NameN-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIInChI=1S/C24H23ClN4O2/c1-16(30)27-13-12-26-15-17-10-11-22-20(14-17)24(29-31-22)28-21-9-5-8-19(23(21)25)18-6-3-2-4-7-18/h2-11,14,26H,12-13,15H2,1H3,(H,27,30)(H,28,29)
InChIKeySOUATIXQLHVOIC-UHFFFAOYSA-N
XLogP5.12
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide (CID 166628681) is N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1.
What is the InChIKey of N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide?
The InChIKey is SOUATIXQLHVOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-16(30)27-13-12-26-15-17-10-11-22-20(14-17)24(29-31-22)28-21-9-5-8-19(23(21)25)18-6-3-2-4-7-18/h2-11,14,26H,12-13,15H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide?
N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide has a molecular weight of 434.93 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 166628681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).