2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone

C13H21N3O2 — CID 56886360

IUPAC2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
SMILESCCCCOCC(=O)N1CCCn2cncc2C1
InChIInChI=1S/C13H21N3O2/c1-2-3-7-18-10-13(17)15-5-4-6-16-11-14-8-12(16)9-15/h8,11H,2-7,9-10H2,1H3
InChIKeyOIAXIXDPHGTLBZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.43
Rot. Bonds5

About 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone

2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone (PubChem CID 56886360) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone.

Molecular Properties

Compound Name2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
PubChem CID56886360
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
SMILESCCCCOCC(=O)N1CCCn2cncc2C1
InChIInChI=1S/C13H21N3O2/c1-2-3-7-18-10-13(17)15-5-4-6-16-11-14-8-12(16)9-15/h8,11H,2-7,9-10H2,1H3
InChIKeyOIAXIXDPHGTLBZ-UHFFFAOYSA-N
XLogP1.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone 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-[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine
CID 97390179
2-Methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97390227
3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97467065
N-ethyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine
CID 118739065
1-(methoxyacetyl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane
CID 77086886
2-methoxy-N-{2-[1-(2-methoxyethyl)-5-methyl-1H-imidazol-2-yl]ethyl}acetamide
CID 124078785
2-[(8-Methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844337
8-(2-methyl-2-morpholin-4-ylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
CID 56914194
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
CID 97466965
2-Methoxy-1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467284
2-[(8-Acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131644419
2-[(8-Methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131648100

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The IUPAC name of 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone (CID 56886360) is 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone.
What is the SMILES notation for 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The canonical SMILES for 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone is CCCCOCC(=O)N1CCCn2cncc2C1.
What is the InChIKey of 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The InChIKey is OIAXIXDPHGTLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-3-7-18-10-13(17)15-5-4-6-16-11-14-8-12(16)9-15/h8,11H,2-7,9-10H2,1H3.
What are the key properties of 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone has a molecular weight of 251.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone is sourced from PubChem (CID 56886360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).