2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine

C21H16ClN5O2 — CID 118858571

IUPAC2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine
SMILESNc1ccc2nc(NCc3ccc(Oc4nc5cc(Cl)ccc5o4)cc3)[nH]c2c1
InChIInChI=1S/C21H16ClN5O2/c22-13-3-8-19-18(9-13)27-21(29-19)28-15-5-1-12(2-6-15)11-24-20-25-16-7-4-14(23)10-17(16)26-20/h1-10H,11,23H2,(H2,24,25,26)
InChIKeyUPOWZXQTSINOND-UHFFFAOYSA-N
MW405.85 g/mol
LogP5.34
Rot. Bonds5

About 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine

2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine (PubChem CID 118858571) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine
PubChem CID118858571
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine
SMILESNc1ccc2nc(NCc3ccc(Oc4nc5cc(Cl)ccc5o4)cc3)[nH]c2c1
InChIInChI=1S/C21H16ClN5O2/c22-13-3-8-19-18(9-13)27-21(29-19)28-15-5-1-12(2-6-15)11-24-20-25-16-7-4-14(23)10-17(16)26-20/h1-10H,11,23H2,(H2,24,25,26)
InChIKeyUPOWZXQTSINOND-UHFFFAOYSA-N
XLogP5.34
TPSA101.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine (CID 118858571) is 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine is Nc1ccc2nc(NCc3ccc(Oc4nc5cc(Cl)ccc5o4)cc3)[nH]c2c1.
What is the InChIKey of 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine?
The InChIKey is UPOWZXQTSINOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c22-13-3-8-19-18(9-13)27-21(29-19)28-15-5-1-12(2-6-15)11-24-20-25-16-7-4-14(23)10-17(16)26-20/h1-10H,11,23H2,(H2,24,25,26).
What are the key properties of 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine?
2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine has a molecular weight of 405.85 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]phenyl]methyl]-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 118858571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).