5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one

C10H16N2O — CID 130024085

IUPAC5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one
SMILESC=CCCC1=NC(C)C(=O)NCC1
InChIInChI=1S/C10H16N2O/c1-3-4-5-9-6-7-11-10(13)8(2)12-9/h3,8H,1,4-7H2,2H3,(H,11,13)
InChIKeyQQFCWWCQMFTGDJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.30
Rot. Bonds3

About 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one

5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one (PubChem CID 130024085) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one.

Molecular Properties

Compound Name5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one
PubChem CID130024085
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one
SMILESC=CCCC1=NC(C)C(=O)NCC1
InChIInChI=1S/C10H16N2O/c1-3-4-5-9-6-7-11-10(13)8(2)12-9/h3,8H,1,4-7H2,2H3,(H,11,13)
InChIKeyQQFCWWCQMFTGDJ-UHFFFAOYSA-N
XLogP1.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(2,4-dimethyl-2,3-dihydroazet-3-yl)-4-methylidenehex-5-enamide
CID 123594289
N-(5-methylidenehept-6-enyl)-2-methyliminopropanamide
CID 123769876
2-amino-N-methyl-N-[(Z)-3-methyliminohept-4-enyl]pentanamide
CID 178172493
N-(1-aminohexan-2-yl)pent-4-enamide
CID 80697365
N-(1-aminohexan-2-yl)but-3-enamide
CID 80698077
2-amino-N-heptan-2-ylpent-4-enamide
CID 81773512
2-amino-N-hexan-2-ylpent-4-enamide
CID 81776222
2-amino-N-hexan-3-ylpent-4-enamide
CID 81776479
2-(hept-6-enylamino)-N-propan-2-ylacetamide
CID 107006590
2-(hept-6-enylamino)-N-methylpropanamide
CID 107006676
N-ethyl-2-(hept-6-enylamino)propanamide
CID 107006692
2-(hept-6-enylamino)-N-propylpropanamide
CID 107006694

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The IUPAC name of 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one (CID 130024085) is 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one.
What is the SMILES notation for 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The canonical SMILES for 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one is C=CCCC1=NC(C)C(=O)NCC1.
What is the InChIKey of 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The InChIKey is QQFCWWCQMFTGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-4-5-9-6-7-11-10(13)8(2)12-9/h3,8H,1,4-7H2,2H3,(H,11,13).
What are the key properties of 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one?
5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-3-methyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one is sourced from PubChem (CID 130024085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).