2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone

C10H19ClN2O — CID 130698596

IUPAC2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone
SMILESCCN1CCCN(C(=O)CCl)C(C)C1
InChIInChI=1S/C10H19ClN2O/c1-3-12-5-4-6-13(9(2)8-12)10(14)7-11/h9H,3-8H2,1-2H3
InChIKeyUFQFAISRTFJPPA-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.17
Rot. Bonds2

About 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone

2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 130698596) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID130698596
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone
SMILESCCN1CCCN(C(=O)CCl)C(C)C1
InChIInChI=1S/C10H19ClN2O/c1-3-12-5-4-6-13(9(2)8-12)10(14)7-11/h9H,3-8H2,1-2H3
InChIKeyUFQFAISRTFJPPA-UHFFFAOYSA-N
XLogP1.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.17
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-chloro-1-(2-methylaziridin-1-yl)ethanone
CID 21490095
2-chloro-1-(2-methylazepan-1-yl)ethanone
CID 21490096
1-(4-ethyl-2-methylpiperazin-1-yl)propan-1-one;1-(4-ethylpiperazin-1-yl)propan-1-one;methane
CID 161188092
2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane
CID 167620909
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde
CID 130648670
1-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-chloroethanone
CID 96554966
(2R)-4-ethyl-1-hydroxy-2-methylpiperazine
CID 89081113
4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylic acid
CID 68651622
4-benzyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 136527494
1-ethyl-N-hydroxypiperidine-3-carboxamide
CID 57080127
1-(4-ethyl-2,6-dimethylpiperazin-1-yl)ethanone
CID 131132044

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone (CID 130698596) is 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone is CCN1CCCN(C(=O)CCl)C(C)C1.
What is the InChIKey of 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is UFQFAISRTFJPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-3-12-5-4-6-13(9(2)8-12)10(14)7-11/h9H,3-8H2,1-2H3.
What are the key properties of 2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone?
2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 218.73 g/mol, XLogP of 1.17, 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-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 130698596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).