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

C10H21N3O — CID 80542520

IUPAC4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
SMILESCC(CCN)C(=O)N1CCCNCC1
InChIInChI=1S/C10H21N3O/c1-9(3-4-11)10(14)13-7-2-5-12-6-8-13/h9,12H,2-8,11H2,1H3
InChIKeyROKCZWMKJCWZKJ-UHFFFAOYSA-N
MW199.30 g/mol
LogP-0.21
Rot. Bonds3

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

4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one (PubChem CID 80542520) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
PubChem CID80542520
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
SMILESCC(CCN)C(=O)N1CCCNCC1
InChIInChI=1S/C10H21N3O/c1-9(3-4-11)10(14)13-7-2-5-12-6-8-13/h9,12H,2-8,11H2,1H3
InChIKeyROKCZWMKJCWZKJ-UHFFFAOYSA-N
XLogP-0.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-2-methyl-1-piperazin-1-ylheptan-1-one
CID 65292866
2-methyl-1-piperazin-1-ylhexan-1-one
CID 53216088
1-(1,4-diazepan-1-yl)-4-(2-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119415154
1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119415773
(2S)-2-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 93315595
2-methyl-1,3-di(piperazin-1-yl)propan-1-one
CID 82511421
4-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 80543127
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 119418204
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388
4-amino-1-(3,5-dimethylpiperidin-1-yl)-2-methylbutan-1-one
CID 80542198
(2S)-3-methoxy-2-methyl-1-piperazin-1-ylpropan-1-one
CID 96682051
4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 80543262

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one?
The IUPAC name of 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one (CID 80542520) is 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one is CC(CCN)C(=O)N1CCCNCC1.
What is the InChIKey of 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one?
The InChIKey is ROKCZWMKJCWZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-9(3-4-11)10(14)13-7-2-5-12-6-8-13/h9,12H,2-8,11H2,1H3.
What are the key properties of 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one?
4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one has a molecular weight of 199.30 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one is sourced from PubChem (CID 80542520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).