2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

C15H22N4O2 — CID 31313709

IUPAC2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(CC(=O)NCC#C)CC1
InChIInChI=1S/C15H22N4O2/c1-3-6-16-14(20)12-18-8-5-9-19(11-10-18)13-15(21)17-7-4-2/h1-2H,5-13H2,(H,16,20)(H,17,21)
InChIKeyNXGPGGZWGJXUFG-UHFFFAOYSA-N
MW290.37 g/mol
LogP-1.51
Rot. Bonds6

About 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (PubChem CID 31313709) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
PubChem CID31313709
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(CC(=O)NCC#C)CC1
InChIInChI=1S/C15H22N4O2/c1-3-6-16-14(20)12-18-8-5-9-19(11-10-18)13-15(21)17-7-4-2/h1-2H,5-13H2,(H,16,20)(H,17,21)
InChIKeyNXGPGGZWGJXUFG-UHFFFAOYSA-N
XLogP-1.51
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-prop-2-ynylacetamide
CID 30958664
N,N-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazine-1-carboxamide
CID 37205891
2-(4-tert-butylazepan-1-yl)-N-prop-2-ynylacetamide
CID 78967379
2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312913
N-methyl-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-4-carboxamide
CID 42542709
2-[3-(hydroxymethyl)piperidin-1-yl]-N-prop-2-ynylacetamide
CID 60672218
1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-3-carboxamide
CID 78913114
2-(azetidin-1-yl)-N-ethylacetamide
CID 129266397
2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312887
N-(4-fluorophenyl)-N-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 91651326
2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (CID 31313709) is 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCN(CC(=O)NCC#C)CC1.
What is the InChIKey of 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is NXGPGGZWGJXUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-6-16-14(20)12-18-8-5-9-19(11-10-18)13-15(21)17-7-4-2/h1-2H,5-13H2,(H,16,20)(H,17,21).
What are the key properties of 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 290.37 g/mol, XLogP of -1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 31313709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).