[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone

C15H23ClN2O2 — CID 65152062

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCN(CCCl)CC2)c1C
InChIInChI=1S/C15H23ClN2O2/c1-11-12(2)20-13(3)14(11)15(19)18-7-4-6-17(8-5-16)9-10-18/h4-10H2,1-3H3
InChIKeyPVAWTSZPWZPUKR-UHFFFAOYSA-N
MW298.81 g/mol
LogP2.59
Rot. Bonds3

About [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone (PubChem CID 65152062) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
PubChem CID65152062
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCN(CCCl)CC2)c1C
InChIInChI=1S/C15H23ClN2O2/c1-11-12(2)20-13(3)14(11)15(19)18-7-4-6-17(8-5-16)9-10-18/h4-10H2,1-3H3
InChIKeyPVAWTSZPWZPUKR-UHFFFAOYSA-N
XLogP2.59
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.59
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

[4-(2-aminoethyl)piperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65151721
(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 78819111
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 63393820
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
CID 114823106
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 35614259
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104672461
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56823018
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80661462
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone
CID 63394830

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone (CID 65152062) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone is Cc1oc(C)c(C(=O)N2CCCN(CCCl)CC2)c1C.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
The InChIKey is PVAWTSZPWZPUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-11-12(2)20-13(3)14(11)15(19)18-7-4-6-17(8-5-16)9-10-18/h4-10H2,1-3H3.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone has a molecular weight of 298.81 g/mol, XLogP of 2.59, 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]-(2,4,5-trimethylfuran-3-yl)methanone is sourced from PubChem (CID 65152062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).