4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one

C13H27N3O2 — CID 80543262

IUPAC4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
SMILESCOCCN1CCCN(C(=O)C(C)CCN)CC1
InChIInChI=1S/C13H27N3O2/c1-12(4-5-14)13(17)16-7-3-6-15(8-9-16)10-11-18-2/h12H,3-11,14H2,1-2H3
InChIKeyHLHVVQVLUMXHOF-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.15
Rot. Bonds6

About 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one

4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one (PubChem CID 80543262) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
PubChem CID80543262
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
SMILESCOCCN1CCCN(C(=O)C(C)CCN)CC1
InChIInChI=1S/C13H27N3O2/c1-12(4-5-14)13(17)16-7-3-6-15(8-9-16)10-11-18-2/h12H,3-11,14H2,1-2H3
InChIKeyHLHVVQVLUMXHOF-UHFFFAOYSA-N
XLogP0.15
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-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

2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
CID 43251391
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96545944
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
CID 80542520
(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96510176
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83146972
(2S)-2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one;dihydrochloride
CID 119838521
2-(cyclopropylmethylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 54874370

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one?
The IUPAC name of 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one (CID 80543262) is 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one is COCCN1CCCN(C(=O)C(C)CCN)CC1.
What is the InChIKey of 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one?
The InChIKey is HLHVVQVLUMXHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-12(4-5-14)13(17)16-7-3-6-15(8-9-16)10-11-18-2/h12H,3-11,14H2,1-2H3.
What are the key properties of 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one?
4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one has a molecular weight of 257.38 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 80543262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).