methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate

C17H23N3O5 — CID 110808791

IUPACmethyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2cc(NC(C)=O)ccc2OC)CC1
InChIInChI=1S/C17H23N3O5/c1-12(21)18-13-5-6-15(24-2)14(11-13)16(22)19-7-4-8-20(10-9-19)17(23)25-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21)
InChIKeyAWIUEUVNDSEABS-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.57
Rot. Bonds3

About methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate

methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808791) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808791
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Namemethyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2cc(NC(C)=O)ccc2OC)CC1
InChIInChI=1S/C17H23N3O5/c1-12(21)18-13-5-6-15(24-2)14(11-13)16(22)19-7-4-8-20(10-9-19)17(23)25-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21)
InChIKeyAWIUEUVNDSEABS-UHFFFAOYSA-N
XLogP1.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-ethylpiperazine-1-carbonyl)-4-methoxyphenyl]acetamide
CID 110764459
N-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]acetamide
CID 110800478
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
N-[3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]acetamide
CID 110801888
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
methyl 4-[(3-carbamoyl-4-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 74247912
methyl 4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808771
4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110813373
ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110809030
N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813376
1-[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110761321

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate (CID 110808791) is methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2cc(NC(C)=O)ccc2OC)CC1.
What is the InChIKey of methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is AWIUEUVNDSEABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-12(21)18-13-5-6-15(24-2)14(11-13)16(22)19-7-4-8-20(10-9-19)17(23)25-3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21).
What are the key properties of methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).