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

C11H19ClN2O2 — CID 61041301

IUPAC2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C(C)Cl)CC1
InChIInChI=1S/C11H19ClN2O2/c1-3-10(15)13-5-4-6-14(8-7-13)11(16)9(2)12/h9H,3-8H2,1-2H3
InChIKeyJPQJLXXPZAJDGA-UHFFFAOYSA-N
MW246.74 g/mol
LogP1.08
Rot. Bonds2

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

2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 61041301) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID61041301
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Name2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C(C)Cl)CC1
InChIInChI=1S/C11H19ClN2O2/c1-3-10(15)13-5-4-6-14(8-7-13)11(16)9(2)12/h9H,3-8H2,1-2H3
InChIKeyJPQJLXXPZAJDGA-UHFFFAOYSA-N
XLogP1.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61072901
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
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
(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7986281
2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 5149334
1-(azepan-1-yl)propan-1-one
CID 3613534
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
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
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one (CID 61041301) is 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one is CCC(=O)N1CCCN(C(=O)C(C)Cl)CC1.
What is the InChIKey of 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is JPQJLXXPZAJDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2/c1-3-10(15)13-5-4-6-14(8-7-13)11(16)9(2)12/h9H,3-8H2,1-2H3.
What are the key properties of 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one?
2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 246.74 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 61041301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).