cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

C21H30N2O4 — CID 110807026

IUPACcyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c(OC)c1
InChIInChI=1S/C21H30N2O4/c1-26-17-9-10-18(19(15-17)27-2)21(25)23-12-6-11-22(13-14-23)20(24)16-7-4-3-5-8-16/h9-10,15-16H,3-8,11-14H2,1-2H3
InChIKeyDVLZJCNEGRJDIY-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.96
Rot. Bonds4

About cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110807026) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110807026
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namecyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c(OC)c1
InChIInChI=1S/C21H30N2O4/c1-26-17-9-10-18(19(15-17)27-2)21(25)23-12-6-11-22(13-14-23)20(24)16-7-4-3-5-8-16/h9-10,15-16H,3-8,11-14H2,1-2H3
InChIKeyDVLZJCNEGRJDIY-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[4-(2,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807480
cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807493
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
cyclohexyl-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110801029
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
(2,4-dimethoxyphenyl)-piperidin-1-ylmethanethione
CID 15398722
cyclopropyl-[4-(2,4-dimethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806504
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119300875

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 110807026) is cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c(OC)c1.
What is the InChIKey of cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DVLZJCNEGRJDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-26-17-9-10-18(19(15-17)27-2)21(25)23-12-6-11-22(13-14-23)20(24)16-7-4-3-5-8-16/h9-10,15-16H,3-8,11-14H2,1-2H3.
What are the key properties of cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 374.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110807026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).