N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide

C26H25ClN4O4 — CID 166635844

IUPACN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1
InChIInChI=1S/C26H25ClN4O4/c1-16(32)29-10-9-28-15-17-5-7-20-23(13-17)35-31-26(20)30-21-4-2-3-19(25(21)27)18-6-8-22-24(14-18)34-12-11-33-22/h2-8,13-14,28H,9-12,15H2,1H3,(H,29,32)(H,30,31)
InChIKeyHGPLEPFUYUQTLH-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.89
Rot. Bonds8

About N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide

N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide (PubChem CID 166635844) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide
PubChem CID166635844
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC NameN-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1
InChIInChI=1S/C26H25ClN4O4/c1-16(32)29-10-9-28-15-17-5-7-20-23(13-17)35-31-26(20)30-21-4-2-3-19(25(21)27)18-6-8-22-24(14-18)34-12-11-33-22/h2-8,13-14,28H,9-12,15H2,1H3,(H,29,32)(H,30,31)
InChIKeyHGPLEPFUYUQTLH-UHFFFAOYSA-N
XLogP4.89
TPSA97.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide (CID 166635844) is N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1.
What is the InChIKey of N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide?
The InChIKey is HGPLEPFUYUQTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-16(32)29-10-9-28-15-17-5-7-20-23(13-17)35-31-26(20)30-21-4-2-3-19(25(21)27)18-6-8-22-24(14-18)34-12-11-33-22/h2-8,13-14,28H,9-12,15H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide?
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide has a molecular weight of 492.96 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzoxazol-6-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 166635844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).