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

C13H19ClN2O2 — CID 114823106

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(CCCl)CC2)co1
InChIInChI=1S/C13H19ClN2O2/c1-11-9-12(10-18-11)13(17)16-5-2-4-15(6-3-14)7-8-16/h9-10H,2-8H2,1H3
InChIKeyXAVVGRWXIYCBLU-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.97
Rot. Bonds3

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

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone (PubChem CID 114823106) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
PubChem CID114823106
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(CCCl)CC2)co1
InChIInChI=1S/C13H19ClN2O2/c1-11-9-12(10-18-11)13(17)16-5-2-4-15(6-3-14)7-8-16/h9-10H,2-8H2,1H3
InChIKeyXAVVGRWXIYCBLU-UHFFFAOYSA-N
XLogP1.97
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.97
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-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
CID 107974803
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 63393820
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 107965875
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104672461
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65152062
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021796

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone (CID 114823106) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCCN(CCCl)CC2)co1.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone?
The InChIKey is XAVVGRWXIYCBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-11-9-12(10-18-11)13(17)16-5-2-4-15(6-3-14)7-8-16/h9-10H,2-8H2,1H3.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone has a molecular weight of 270.76 g/mol, XLogP of 1.97, 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-methylfuran-3-yl)methanone is sourced from PubChem (CID 114823106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).