methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate

C23H27N3O4 — CID 3853869

IUPACmethyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCCN(CC(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C23H27N3O4/c1-30-23(29)20-10-5-9-19(15-20)22(28)26-12-6-11-25(13-14-26)17-21(27)24-16-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,16-17H2,1H3,(H,24,27)
InChIKeyTWZFRACAJRKLJO-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.94
Rot. Bonds6

About methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate

methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate (PubChem CID 3853869) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
PubChem CID3853869
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCCN(CC(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C23H27N3O4/c1-30-23(29)20-10-5-9-19(15-20)22(28)26-12-6-11-25(13-14-26)17-21(27)24-16-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,16-17H2,1H3,(H,24,27)
InChIKeyTWZFRACAJRKLJO-UHFFFAOYSA-N
XLogP1.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18140436
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 35228408
N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 78898201
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
2-(4-acetylpiperazin-1-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32808855
N-benzyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 51329271
N-benzyl-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 137341250
N-benzyl-2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5092354
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate (CID 3853869) is methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCCN(CC(=O)NCc3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate?
The InChIKey is TWZFRACAJRKLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-30-23(29)20-10-5-9-19(15-20)22(28)26-12-6-11-25(13-14-26)17-21(27)24-16-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,16-17H2,1H3,(H,24,27).
What are the key properties of methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate?
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate has a molecular weight of 409.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate is sourced from PubChem (CID 3853869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).