[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone

C19H26N2O4 — CID 95320672

IUPAC[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)[C@H]3CCCO3)CC2)cc1
InChIInChI=1S/C19H26N2O4/c1-2-24-16-8-6-15(7-9-16)18(22)20-10-4-11-21(13-12-20)19(23)17-5-3-14-25-17/h6-9,17H,2-5,10-14H2,1H3/t17-/m1/s1
InChIKeyXOGHNPVHCODEAR-QGZVFWFLSA-N
MW346.43 g/mol
LogP1.94
Rot. Bonds4

About [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone

[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 95320672) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID95320672
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)[C@H]3CCCO3)CC2)cc1
InChIInChI=1S/C19H26N2O4/c1-2-24-16-8-6-15(7-9-16)18(22)20-10-4-11-21(13-12-20)19(23)17-5-3-14-25-17/h6-9,17H,2-5,10-14H2,1H3/t17-/m1/s1
InChIKeyXOGHNPVHCODEAR-QGZVFWFLSA-N
XLogP1.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807125
2-(4-ethoxyphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 108536689
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
oxolan-2-yl-[4-[4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 47024168
[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 52577841
[(3S)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95097684
(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342720
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119267990
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-[4-(2-methoxypyrimidin-5-yl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274684
4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545947

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 95320672) is [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone is CCOc1ccc(C(=O)N2CCCN(C(=O)[C@H]3CCCO3)CC2)cc1.
What is the InChIKey of [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is XOGHNPVHCODEAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-2-24-16-8-6-15(7-9-16)18(22)20-10-4-11-21(13-12-20)19(23)17-5-3-14-25-17/h6-9,17H,2-5,10-14H2,1H3/t17-/m1/s1.
What are the key properties of [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone?
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 95320672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).