2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one

C12H22N2O2 — CID 61072901

IUPAC2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C(C)C)CC1
InChIInChI=1S/C12H22N2O2/c1-4-11(15)13-6-5-7-14(9-8-13)12(16)10(2)3/h10H,4-9H2,1-3H3
InChIKeyOVEFWQAWIPTHFP-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.11
Rot. Bonds2

About 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one

2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 61072901) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID61072901
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C(C)C)CC1
InChIInChI=1S/C12H22N2O2/c1-4-11(15)13-6-5-7-14(9-8-13)12(16)10(2)3/h10H,4-9H2,1-3H3
InChIKeyOVEFWQAWIPTHFP-UHFFFAOYSA-N
XLogP1.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61041301
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
2-(aminomethyl)-3-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 65227122
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
1-(azepan-1-yl)propan-1-one
CID 3613534
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119738906
2-amino-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119297853
1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one (CID 61072901) is 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one is CCC(=O)N1CCCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is OVEFWQAWIPTHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-11(15)13-6-5-7-14(9-8-13)12(16)10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 61072901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).