(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C18H24N2O3 — CID 2425877

IUPAC(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1ccc2oc(C(=O)N3CCCN(C)CC3)c(C)c2c1
InChIInChI=1S/C18H24N2O3/c1-4-22-14-6-7-16-15(12-14)13(2)17(23-16)18(21)20-9-5-8-19(3)10-11-20/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyCFTBWRFLKIDRBF-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.92
Rot. Bonds3

About (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 2425877) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID2425877
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1ccc2oc(C(=O)N3CCCN(C)CC3)c(C)c2c1
InChIInChI=1S/C18H24N2O3/c1-4-22-14-6-7-16-15(12-14)13(2)17(23-16)18(21)20-9-5-8-19(3)10-11-20/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyCFTBWRFLKIDRBF-UHFFFAOYSA-N
XLogP2.92
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-ethoxy-3-methyl-1-benzofuran-2-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904304
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8968412
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104764
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 2664104
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-(5-ethoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8530102
5-ethoxy-3-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 26976942
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
5-ethoxy-3-methyl-N-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 8892336
(2,4-dimethoxyphenyl)-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 55904204
(5-methoxy-3-methyl-1-benzofuran-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862268
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 16550716
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 2425877) is (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CCOc1ccc2oc(C(=O)N3CCCN(C)CC3)c(C)c2c1.
What is the InChIKey of (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CFTBWRFLKIDRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-22-14-6-7-16-15(12-14)13(2)17(23-16)18(21)20-9-5-8-19(3)10-11-20/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 2425877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).