3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

C19H28N2O6 — CID 108544150

IUPAC3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C19H28N2O6/c1-24-11-6-17(22)20-7-5-8-21(10-9-20)19(23)14-12-15(25-2)18(27-4)16(13-14)26-3/h12-13H,5-11H2,1-4H3
InChIKeySFLTYVMQADKPBH-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.42
Rot. Bonds7

About 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108544150) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108544150
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C19H28N2O6/c1-24-11-6-17(22)20-7-5-8-21(10-9-20)19(23)14-12-15(25-2)18(27-4)16(13-14)26-3/h12-13H,5-11H2,1-4H3
InChIKeySFLTYVMQADKPBH-UHFFFAOYSA-N
XLogP1.42
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 95750013
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 135088684
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533747
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533555

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 108544150) is 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is COCCC(=O)N1CCCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is SFLTYVMQADKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-24-11-6-17(22)20-7-5-8-21(10-9-20)19(23)14-12-15(25-2)18(27-4)16(13-14)26-3/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 380.44 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108544150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).