2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C15H26N4O2 — CID 116676609

IUPAC2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCC(C(=O)N1CCCN(CC(=O)N(C)C)CC1)=C1CNC1
InChIInChI=1S/C15H26N4O2/c1-12(13-9-16-10-13)15(21)19-6-4-5-18(7-8-19)11-14(20)17(2)3/h16H,4-11H2,1-3H3
InChIKeyXZSARHLMDMZLBQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP-0.47
Rot. Bonds3

About 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 116676609) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID116676609
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCC(C(=O)N1CCCN(CC(=O)N(C)C)CC1)=C1CNC1
InChIInChI=1S/C15H26N4O2/c1-12(13-9-16-10-13)15(21)19-6-4-5-18(7-8-19)11-14(20)17(2)3/h16H,4-11H2,1-3H3
InChIKeyXZSARHLMDMZLBQ-UHFFFAOYSA-N
XLogP-0.47
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 116676609) is 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CC(C(=O)N1CCCN(CC(=O)N(C)C)CC1)=C1CNC1.
What is the InChIKey of 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is XZSARHLMDMZLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-12(13-9-16-10-13)15(21)19-6-4-5-18(7-8-19)11-14(20)17(2)3/h16H,4-11H2,1-3H3.
What are the key properties of 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 294.40 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 116676609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).