1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one

C10H16N2O — CID 130655199

IUPAC1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one
SMILESC#CCC(=O)N1CCNCC(C)C1
InChIInChI=1S/C10H16N2O/c1-3-4-10(13)12-6-5-11-7-9(2)8-12/h1,9,11H,4-8H2,2H3
InChIKeyMBKNIPXGMQVYSW-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.08
Rot. Bonds1

About 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one

1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one (PubChem CID 130655199) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one
PubChem CID130655199
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one
SMILESC#CCC(=O)N1CCNCC(C)C1
InChIInChI=1S/C10H16N2O/c1-3-4-10(13)12-6-5-11-7-9(2)8-12/h1,9,11H,4-8H2,2H3
InChIKeyMBKNIPXGMQVYSW-UHFFFAOYSA-N
XLogP0.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-hydroxy-1,4-diazepan-1-yl)but-3-yn-1-one
CID 130542320
6-methyl-1,4-diazepane-1-carboxylic acid
CID 90022052
6-methyl-1-prop-2-ynyl-1,4-diazepane
CID 130948165
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
1-(3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130660557
2,2,3,3-tetramethyl-1-(6-methyl-1,4-diazepan-1-yl)pentane-1,4-dione
CID 153358615
3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one
CID 138668425
2-(3-methylpyrrolidin-1-yl)-1-piperazin-1-ylethanone
CID 61226175
1-ethylsulfinyl-6-methyl-1,4-diazepane
CID 130948915
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
4-methyl-1-piperazin-1-ylpentan-1-one
CID 20596588
4,4-dimethyl-1-(3-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 119580889

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one?
The IUPAC name of 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one (CID 130655199) is 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one?
The canonical SMILES for 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one is C#CCC(=O)N1CCNCC(C)C1.
What is the InChIKey of 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one?
The InChIKey is MBKNIPXGMQVYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-4-10(13)12-6-5-11-7-9(2)8-12/h1,9,11H,4-8H2,2H3.
What are the key properties of 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one?
1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,4-diazepan-1-yl)but-3-yn-1-one is sourced from PubChem (CID 130655199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).