1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone

C22H26N2O3 — CID 110808271

IUPAC1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-2-27-20-11-9-19(10-12-20)22(26)24-14-6-13-23(15-16-24)21(25)17-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-17H2,1H3
InChIKeyTZYLBYKUMKTHAW-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone

1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 110808271) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID110808271
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-2-27-20-11-9-19(10-12-20)22(26)24-14-6-13-23(15-16-24)21(25)17-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-17H2,1H3
InChIKeyTZYLBYKUMKTHAW-UHFFFAOYSA-N
XLogP3.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110804301
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108545109
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
2-(4-ethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108569229
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 110808271) is 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone is CCOc1ccc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is TZYLBYKUMKTHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-27-20-11-9-19(10-12-20)22(26)24-14-6-13-23(15-16-24)21(25)17-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-17H2,1H3.
What are the key properties of 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 366.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 110808271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).