1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one

C16H21N3O2 — CID 63003451

IUPAC1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one
SMILESNCC#Cc1ccc(OCCN2CCNC(=O)CC2)cc1
InChIInChI=1S/C16H21N3O2/c17-8-1-2-14-3-5-15(6-4-14)21-13-12-19-10-7-16(20)18-9-11-19/h3-6H,7-13,17H2,(H,18,20)
InChIKeyNFXSVYYIUWGVCY-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.20
Rot. Bonds4

About 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one

1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one (PubChem CID 63003451) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one
PubChem CID63003451
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one
SMILESNCC#Cc1ccc(OCCN2CCNC(=O)CC2)cc1
InChIInChI=1S/C16H21N3O2/c17-8-1-2-14-3-5-15(6-4-14)21-13-12-19-10-7-16(20)18-9-11-19/h3-6H,7-13,17H2,(H,18,20)
InChIKeyNFXSVYYIUWGVCY-UHFFFAOYSA-N
XLogP0.20
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one (CID 63003451) is 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one is NCC#Cc1ccc(OCCN2CCNC(=O)CC2)cc1.
What is the InChIKey of 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one?
The InChIKey is NFXSVYYIUWGVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-8-1-2-14-3-5-15(6-4-14)21-13-12-19-10-7-16(20)18-9-11-19/h3-6H,7-13,17H2,(H,18,20).
What are the key properties of 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one?
1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one has a molecular weight of 287.36 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).