(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone

C18H28N2O3 — CID 47085264

IUPAC(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(C)(C)C)CC2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-18(2,3)20-10-6-9-19(11-12-20)17(21)14-7-8-15(22-4)16(13-14)23-5/h7-8,13H,6,9-12H2,1-5H3
InChIKeyXOFBKLLGNDYBJW-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.65
Rot. Bonds3

About (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone

(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone (PubChem CID 47085264) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
PubChem CID47085264
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(C)(C)C)CC2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-18(2,3)20-10-6-9-19(11-12-20)17(21)14-7-8-15(22-4)16(13-14)23-5/h7-8,13H,6,9-12H2,1-5H3
InChIKeyXOFBKLLGNDYBJW-UHFFFAOYSA-N
XLogP2.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108543796
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108543820
(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108935081
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone (CID 47085264) is (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCN(C(C)(C)C)CC2)cc1OC.
What is the InChIKey of (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone?
The InChIKey is XOFBKLLGNDYBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)20-10-6-9-19(11-12-20)17(21)14-7-8-15(22-4)16(13-14)23-5/h7-8,13H,6,9-12H2,1-5H3.
What are the key properties of (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone?
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone has a molecular weight of 320.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 47085264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).