N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C16H27N3O2 — CID 20923840

IUPACN-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C16H27N3O2/c1-3-19(4-2)12-8-11-17-16(20)15-13-9-6-5-7-10-14(13)21-18-15/h3-12H2,1-2H3,(H,17,20)
InChIKeyJPQJLCVXJSEWES-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.41
Rot. Bonds7

About N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 20923840) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID20923840
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C16H27N3O2/c1-3-19(4-2)12-8-11-17-16(20)15-13-9-6-5-7-10-14(13)21-18-15/h3-12H2,1-2H3,(H,17,20)
InChIKeyJPQJLCVXJSEWES-UHFFFAOYSA-N
XLogP2.41
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.41
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]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 20923840) is N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is CCN(CC)CCCNC(=O)c1noc2c1CCCCC2.
What is the InChIKey of N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is JPQJLCVXJSEWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-19(4-2)12-8-11-17-16(20)15-13-9-6-5-7-10-14(13)21-18-15/h3-12H2,1-2H3,(H,17,20).
What are the key properties of N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-[3-(diethylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 293.41 g/mol, XLogP of 2.41, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 20923840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).