1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one

C22H26N2O3 — CID 110798285

IUPAC1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESCc1ccc(C(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-18-8-10-19(11-9-18)22(26)24-14-5-13-23(15-16-24)21(25)12-17-27-20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3
InChIKeyVTSVDRCBABASKO-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (PubChem CID 110798285) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
PubChem CID110798285
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESCc1ccc(C(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-18-8-10-19(11-9-18)22(26)24-14-5-13-23(15-16-24)21(25)12-17-27-20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3
InChIKeyVTSVDRCBABASKO-UHFFFAOYSA-N
XLogP3.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863
3-phenoxy-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108569450
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 34478048
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110802801
1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 108536488
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110645733

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (CID 110798285) is 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is Cc1ccc(C(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The InChIKey is VTSVDRCBABASKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-18-8-10-19(11-9-18)22(26)24-14-5-13-23(15-16-24)21(25)12-17-27-20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3.
What are the key properties of 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 110798285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).