N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C19H20N4O3 — CID 3238932

IUPACN-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c(C(=O)NCCCn3ccnc3)noc1-2
InChIInChI=1S/C19H20N4O3/c1-25-14-4-6-15-13(11-14)3-5-16-17(22-26-18(15)16)19(24)21-7-2-9-23-10-8-20-12-23/h4,6,8,10-12H,2-3,5,7,9H2,1H3,(H,21,24)
InChIKeyXCFRVASMUIEGJM-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.47
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 3238932) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID3238932
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c(C(=O)NCCCn3ccnc3)noc1-2
InChIInChI=1S/C19H20N4O3/c1-25-14-4-6-15-13(11-14)3-5-16-17(22-26-18(15)16)19(24)21-7-2-9-23-10-8-20-12-23/h4,6,8,10-12H,2-3,5,7,9H2,1H3,(H,21,24)
InChIKeyXCFRVASMUIEGJM-UHFFFAOYSA-N
XLogP2.47
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 3238932) is N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is COc1ccc2c(c1)CCc1c(C(=O)NCCCn3ccnc3)noc1-2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is XCFRVASMUIEGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-14-4-6-15-13(11-14)3-5-16-17(22-26-18(15)16)19(24)21-7-2-9-23-10-8-20-12-23/h4,6,8,10-12H,2-3,5,7,9H2,1H3,(H,21,24).
What are the key properties of N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 3238932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).