methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate

C28H39N3O5 — CID 3559788

IUPACmethyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(Cc2c(OC)cc(OC)cc2C(=O)OC)CC1
InChIInChI=1S/C28H39N3O5/c1-6-20-10-8-11-21(7-2)27(20)29-26(32)19-31-13-9-12-30(14-15-31)18-24-23(28(33)36-5)16-22(34-3)17-25(24)35-4/h8,10-11,16-17H,6-7,9,12-15,18-19H2,1-5H3,(H,29,32)
InChIKeyJKTJMULXWCNFJT-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.76
Rot. Bonds10

About methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate

methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate (PubChem CID 3559788) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate
PubChem CID3559788
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Namemethyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(Cc2c(OC)cc(OC)cc2C(=O)OC)CC1
InChIInChI=1S/C28H39N3O5/c1-6-20-10-8-11-21(7-2)27(20)29-26(32)19-31-13-9-12-30(14-15-31)18-24-23(28(33)36-5)16-22(34-3)17-25(24)35-4/h8,10-11,16-17H,6-7,9,12-15,18-19H2,1-5H3,(H,29,32)
InChIKeyJKTJMULXWCNFJT-UHFFFAOYSA-N
XLogP3.76
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate with MolForge

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Related Compounds

2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3853860
N-(2,6-diethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266469
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3819506
N-(2,6-dimethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 1439205
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
N-(3,5-dimethoxyphenyl)-2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 31129802
N-(2,6-diethylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8832055
N-(2,6-diethylphenyl)-2-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 3454029
N-(2,6-diethylphenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995795
N-(2,4-dimethoxyphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazepan-1-yl]acetamide
CID 30721755
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 30735955
3-ethyl-2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 154825525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate (CID 3559788) is methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate is CCc1cccc(CC)c1NC(=O)CN1CCCN(Cc2c(OC)cc(OC)cc2C(=O)OC)CC1.
What is the InChIKey of methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate?
The InChIKey is JKTJMULXWCNFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-6-20-10-8-11-21(7-2)27(20)29-26(32)19-31-13-9-12-30(14-15-31)18-24-23(28(33)36-5)16-22(34-3)17-25(24)35-4/h8,10-11,16-17H,6-7,9,12-15,18-19H2,1-5H3,(H,29,32).
What are the key properties of methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate?
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate has a molecular weight of 497.64 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-3,5-dimethoxybenzoate is sourced from PubChem (CID 3559788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).