2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

C20H26N2O3 — CID 134706431

IUPAC2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(Cc3ccc(C)o3)CC2)cc1
InChIInChI=1S/C20H26N2O3/c1-16-4-7-19(25-16)15-21-10-3-11-22(13-12-21)20(23)14-17-5-8-18(24-2)9-6-17/h4-9H,3,10-15H2,1-2H3
InChIKeyAJYCUBHMIVWTPN-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.87
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 134706431) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID134706431
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(Cc3ccc(C)o3)CC2)cc1
InChIInChI=1S/C20H26N2O3/c1-16-4-7-19(25-16)15-21-10-3-11-22(13-12-21)20(23)14-17-5-8-18(24-2)9-6-17/h4-9H,3,10-15H2,1-2H3
InChIKeyAJYCUBHMIVWTPN-UHFFFAOYSA-N
XLogP2.87
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95751863
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
(4-methoxy-2-pyridinyl)-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134706142
2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838
3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137339173
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113074066
1-[4-(2-bromoethyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 80660719
1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55526899
1-(4-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 3717638
2-(4-methoxyphenyl)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 50762160

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 134706431) is 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCN(Cc3ccc(C)o3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AJYCUBHMIVWTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-16-4-7-19(25-16)15-21-10-3-11-22(13-12-21)20(23)14-17-5-8-18(24-2)9-6-17/h4-9H,3,10-15H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 342.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134706431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).