[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone

C13H23ClN2O2 — CID 81327717

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone
SMILESCC1CCC(C(=O)N2CCCN(CCCl)CC2)O1
InChIInChI=1S/C13H23ClN2O2/c1-11-3-4-12(18-11)13(17)16-7-2-6-15(8-5-14)9-10-16/h11-12H,2-10H2,1H3
InChIKeyDHHBYLLALLLZSO-UHFFFAOYSA-N
MW274.79 g/mol
LogP1.33
Rot. Bonds3

About [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone (PubChem CID 81327717) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone
PubChem CID81327717
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone
SMILESCC1CCC(C(=O)N2CCCN(CCCl)CC2)O1
InChIInChI=1S/C13H23ClN2O2/c1-11-3-4-12(18-11)13(17)16-7-2-6-15(8-5-14)9-10-16/h11-12H,2-10H2,1H3
InChIKeyDHHBYLLALLLZSO-UHFFFAOYSA-N
XLogP1.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(5-methyloxolan-2-yl)methanone
CID 80949461
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone
CID 63394830
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,2-dimethylcyclopentyl)methanone
CID 107183870
[4-(2-chloroethyl)piperazin-1-yl]-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65159539
[2-(chloromethyl)pyrrolidin-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81327806
5-(4-propylpiperazine-1-carbonyl)oxolane-2-carboxylic acid
CID 102687439
(4-hydroxy-3-methylpiperidin-1-yl)-(5-methyloxolan-2-yl)methanone
CID 114501395
(3S)-1-[(2S,5R)-5-methyloxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 124593337
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 120797796
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 63308795
[3-(2-aminoethyl)piperidin-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81330681
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81329769

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone (CID 81327717) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone is CC1CCC(C(=O)N2CCCN(CCCl)CC2)O1.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone?
The InChIKey is DHHBYLLALLLZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2/c1-11-3-4-12(18-11)13(17)16-7-2-6-15(8-5-14)9-10-16/h11-12H,2-10H2,1H3.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone has a molecular weight of 274.79 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methyloxolan-2-yl)methanone is sourced from PubChem (CID 81327717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).