2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C20H27N3O4 — CID 55641422

IUPAC2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCOCc1c(C(=O)N2CCCN(CC(=O)N(C)C)CC2)oc2ccccc12
InChIInChI=1S/C20H27N3O4/c1-21(2)18(24)13-22-9-6-10-23(12-11-22)20(25)19-16(14-26-3)15-7-4-5-8-17(15)27-19/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyOJXQACBXHVFJMB-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.82
Rot. Bonds5

About 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 55641422) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID55641422
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCOCc1c(C(=O)N2CCCN(CC(=O)N(C)C)CC2)oc2ccccc12
InChIInChI=1S/C20H27N3O4/c1-21(2)18(24)13-22-9-6-10-23(12-11-22)20(25)19-16(14-26-3)15-7-4-5-8-17(15)27-19/h4-5,7-8H,6,9-14H2,1-3H3
InChIKeyOJXQACBXHVFJMB-UHFFFAOYSA-N
XLogP1.82
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9092877
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 71927991
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573803
N-[[1-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665868
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 55601347
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38067374
4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]morpholine-2-carboxylic acid
CID 119238690
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 29456814
[3-(phenoxymethyl)-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 35809417
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 2453088
2-[4-(dibenzofuran-4-ylmethyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 77097205

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 55641422) is 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is COCc1c(C(=O)N2CCCN(CC(=O)N(C)C)CC2)oc2ccccc12.
What is the InChIKey of 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is OJXQACBXHVFJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-21(2)18(24)13-22-9-6-10-23(12-11-22)20(25)19-16(14-26-3)15-7-4-5-8-17(15)27-19/h4-5,7-8H,6,9-14H2,1-3H3.
What are the key properties of 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 373.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 55641422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).