4-(3-aminobutanoyl)-1,4-diazepan-2-one

C9H17N3O2 — CID 65366461

IUPAC4-(3-aminobutanoyl)-1,4-diazepan-2-one
SMILESCC(N)CC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C9H17N3O2/c1-7(10)5-9(14)12-4-2-3-11-8(13)6-12/h7H,2-6,10H2,1H3,(H,11,13)
InChIKeyPNGLPKTYMBYTST-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.93
Rot. Bonds2

About 4-(3-aminobutanoyl)-1,4-diazepan-2-one

4-(3-aminobutanoyl)-1,4-diazepan-2-one (PubChem CID 65366461) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(3-aminobutanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-aminobutanoyl)-1,4-diazepan-2-one
PubChem CID65366461
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name4-(3-aminobutanoyl)-1,4-diazepan-2-one
SMILESCC(N)CC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C9H17N3O2/c1-7(10)5-9(14)12-4-2-3-11-8(13)6-12/h7H,2-6,10H2,1H3,(H,11,13)
InChIKeyPNGLPKTYMBYTST-UHFFFAOYSA-N
XLogP-0.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-amino-3-methylbutanoyl)-1,4-diazepan-2-one
CID 81080784
4-(5-amino-4-methylpentanoyl)-1,4-diazepan-2-one
CID 82688047
4-(2-amino-4-methylpentanoyl)-1,4-diazepan-2-one
CID 65366224
4-pentanoyl-1,4-diazepan-2-one
CID 62898703
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
N'-hydroxy-3-oxo-3-(3-oxo-1,4-diazepan-1-yl)propanimidamide
CID 77066466
4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one
CID 10403178
4-[2-(cyclopentylamino)acetyl]-1,4-diazepan-2-one
CID 65366267
3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 65364098
ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
CID 65363959
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
CID 65366124

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutanoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3-aminobutanoyl)-1,4-diazepan-2-one (CID 65366461) is 4-(3-aminobutanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-aminobutanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-aminobutanoyl)-1,4-diazepan-2-one is CC(N)CC(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-(3-aminobutanoyl)-1,4-diazepan-2-one?
The InChIKey is PNGLPKTYMBYTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-7(10)5-9(14)12-4-2-3-11-8(13)6-12/h7H,2-6,10H2,1H3,(H,11,13).
What are the key properties of 4-(3-aminobutanoyl)-1,4-diazepan-2-one?
4-(3-aminobutanoyl)-1,4-diazepan-2-one has a molecular weight of 199.25 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65366461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).