2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone

C27H35N3O5 — CID 42861902

IUPAC2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(CC3CN(C(=O)COc4ccccc4)CCO3)CC2)cc1
InChIInChI=1S/C27H35N3O5/c1-33-23-10-8-22(9-11-23)18-26(31)29-13-5-12-28(14-15-29)19-25-20-30(16-17-34-25)27(32)21-35-24-6-3-2-4-7-24/h2-4,6-11,25H,5,12-21H2,1H3
InChIKeyITLYSRJGHDWQKI-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.08
Rot. Bonds8

About 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone

2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 42861902) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID42861902
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(CC3CN(C(=O)COc4ccccc4)CCO3)CC2)cc1
InChIInChI=1S/C27H35N3O5/c1-33-23-10-8-22(9-11-23)18-26(31)29-13-5-12-28(14-15-29)19-25-20-30(16-17-34-25)27(32)21-35-24-6-3-2-4-7-24/h2-4,6-11,25H,5,12-21H2,1H3
InChIKeyITLYSRJGHDWQKI-UHFFFAOYSA-N
XLogP2.08
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42861895
1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
CID 46059870
1-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-2-phenylethanone
CID 46041088
1-[4-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42862328
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960
2-(4-methoxyphenoxy)-1-[(2S)-2-phenylmorpholin-4-yl]ethanone
CID 25281339
2-(4-methoxyphenoxy)-1-[(2R)-2-phenylmorpholin-4-yl]ethanone
CID 25281342
1-[4-[[4-(2-methylbenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 42861510
2-[4-(2-phenoxyacetyl)morpholin-2-yl]acetic acid
CID 66421533
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 138380623
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 42861902) is 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCN(CC3CN(C(=O)COc4ccccc4)CCO3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ITLYSRJGHDWQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-33-23-10-8-22(9-11-23)18-26(31)29-13-5-12-28(14-15-29)19-25-20-30(16-17-34-25)27(32)21-35-24-6-3-2-4-7-24/h2-4,6-11,25H,5,12-21H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 481.59 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 42861902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).