N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C15H25N3O2 — CID 20923906

IUPACN-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1noc2c1CCCC2
InChIInChI=1S/C15H25N3O2/c1-3-18(4-2)11-7-10-16-15(19)14-12-8-5-6-9-13(12)20-17-14/h3-11H2,1-2H3,(H,16,19)
InChIKeyRNLLNVVYEKGRHS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.02
Rot. Bonds7

About N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 20923906) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID20923906
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1noc2c1CCCC2
InChIInChI=1S/C15H25N3O2/c1-3-18(4-2)11-7-10-16-15(19)14-12-8-5-6-9-13(12)20-17-14/h3-11H2,1-2H3,(H,16,19)
InChIKeyRNLLNVVYEKGRHS-UHFFFAOYSA-N
XLogP2.02
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 20923906) is N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCN(CC)CCCNC(=O)c1noc2c1CCCC2.
What is the InChIKey of N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is RNLLNVVYEKGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-3-18(4-2)11-7-10-16-15(19)14-12-8-5-6-9-13(12)20-17-14/h3-11H2,1-2H3,(H,16,19).
What are the key properties of N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 279.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 20923906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).