cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

C19H26N2O5 — CID 110797012

IUPACcyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C19H26N2O5/c1-24-15-11-14(12-16(25-2)17(15)26-3)19(23)21-8-4-7-20(9-10-21)18(22)13-5-6-13/h11-13H,4-10H2,1-3H3
InChIKeyNPUOJJRHYWERBB-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.80
Rot. Bonds5

About cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110797012) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110797012
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namecyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C19H26N2O5/c1-24-15-11-14(12-16(25-2)17(15)26-3)19(23)21-8-4-7-20(9-10-21)18(22)13-5-6-13/h11-13H,4-10H2,1-3H3
InChIKeyNPUOJJRHYWERBB-UHFFFAOYSA-N
XLogP1.80
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
cyclobutyl-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]methanone
CID 56511756
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
cyclopropyl-[4-(2,4-dimethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806504
cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544633
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544150
2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 110797012) is cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is COc1cc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc(OC)c1OC.
What is the InChIKey of cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NPUOJJRHYWERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-24-15-11-14(12-16(25-2)17(15)26-3)19(23)21-8-4-7-20(9-10-21)18(22)13-5-6-13/h11-13H,4-10H2,1-3H3.
What are the key properties of cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 362.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110797012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).