[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

C21H30N2O4 — CID 110807146

IUPAC[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCOc1cc(C(C)C)ccc1C(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H30N2O4/c1-15(2)16-7-8-17(19(14-16)26-3)20(24)22-9-5-10-23(12-11-22)21(25)18-6-4-13-27-18/h7-8,14-15,18H,4-6,9-13H2,1-3H3
InChIKeyVNWYWSACNBNTCX-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.67
Rot. Bonds4

About [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (PubChem CID 110807146) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
PubChem CID110807146
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCOc1cc(C(C)C)ccc1C(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H30N2O4/c1-15(2)16-7-8-17(19(14-16)26-3)20(24)22-9-5-10-23(12-11-22)21(25)18-6-4-13-27-18/h7-8,14-15,18H,4-6,9-13H2,1-3H3
InChIKeyVNWYWSACNBNTCX-UHFFFAOYSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone with MolForge

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Related Compounds

4-methoxy-1-methyl-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyridin-2-one
CID 126852228
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
[4-(4-methoxy-2,3,5-trimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801177
4-(2-methoxy-4-propan-2-ylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812594
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110807167
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 70619263
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 82533904
1-(3,4-dimethoxyphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110368785
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (CID 110807146) is [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is COc1cc(C(C)C)ccc1C(=O)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is VNWYWSACNBNTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)16-7-8-17(19(14-16)26-3)20(24)22-9-5-10-23(12-11-22)21(25)18-6-4-13-27-18/h7-8,14-15,18H,4-6,9-13H2,1-3H3.
What are the key properties of [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 374.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 110807146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).