tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate

C29H36N4O4 — CID 155331778

IUPACtert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate
SMILESCc1cc2c(C)noc2cc1N(CCCCCOCC(=O)OC(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C29H36N4O4/c1-21-17-25-22(2)31-37-27(25)18-26(21)33(24-11-9-23(10-12-24)32-15-13-30-20-32)14-7-6-8-16-35-19-28(34)36-29(3,4)5/h9-13,15,17-18,20H,6-8,14,16,19H2,1-5H3
InChIKeyZWVRYWYWALBKRP-UHFFFAOYSA-N
MW504.63 g/mol
LogP6.30
Rot. Bonds11

About tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate

tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate (PubChem CID 155331778) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate
PubChem CID155331778
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nametert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate
SMILESCc1cc2c(C)noc2cc1N(CCCCCOCC(=O)OC(C)(C)C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C29H36N4O4/c1-21-17-25-22(2)31-37-27(25)18-26(21)33(24-11-9-23(10-12-24)32-15-13-30-20-32)14-7-6-8-16-35-19-28(34)36-29(3,4)5/h9-13,15,17-18,20H,6-8,14,16,19H2,1-5H3
InChIKeyZWVRYWYWALBKRP-UHFFFAOYSA-N
XLogP6.30
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate?
The IUPAC name of tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate (CID 155331778) is tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate.
What is the SMILES notation for tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate?
The canonical SMILES for tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate is Cc1cc2c(C)noc2cc1N(CCCCCOCC(=O)OC(C)(C)C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate?
The InChIKey is ZWVRYWYWALBKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-21-17-25-22(2)31-37-27(25)18-26(21)33(24-11-9-23(10-12-24)32-15-13-30-20-32)14-7-6-8-16-35-19-28(34)36-29(3,4)5/h9-13,15,17-18,20H,6-8,14,16,19H2,1-5H3.
What are the key properties of tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate?
tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate has a molecular weight of 504.63 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(N-(3,5-dimethyl-1,2-benzoxazol-6-yl)-4-imidazol-1-ylanilino)pentoxy]acetate is sourced from PubChem (CID 155331778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).