N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C14H18N4O2 — CID 3241714

IUPACN-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1noc2c1CCCC2
InChIInChI=1S/C14H18N4O2/c19-14(16-6-3-8-18-9-7-15-10-18)13-11-4-1-2-5-12(11)20-17-13/h7,9-10H,1-6,8H2,(H,16,19)
InChIKeyZHCICZNAHYVZKM-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.57
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3241714) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3241714
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1noc2c1CCCC2
InChIInChI=1S/C14H18N4O2/c19-14(16-6-3-8-18-9-7-15-10-18)13-11-4-1-2-5-12(11)20-17-13/h7,9-10H,1-6,8H2,(H,16,19)
InChIKeyZHCICZNAHYVZKM-UHFFFAOYSA-N
XLogP1.57
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3241714) is N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NCCCn1ccnc1)c1noc2c1CCCC2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is ZHCICZNAHYVZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-14(16-6-3-8-18-9-7-15-10-18)13-11-4-1-2-5-12(11)20-17-13/h7,9-10H,1-6,8H2,(H,16,19).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3241714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).