methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate

C16H21N3O4 — CID 110808690

IUPACmethyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2cccc(NC(C)=O)c2)CC1
InChIInChI=1S/C16H21N3O4/c1-12(20)17-14-6-3-5-13(11-14)15(21)18-7-4-8-19(10-9-18)16(22)23-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,17,20)
InChIKeyPEHVBTWTVJQXML-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.56
Rot. Bonds2

About methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate

methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808690) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110808690
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2cccc(NC(C)=O)c2)CC1
InChIInChI=1S/C16H21N3O4/c1-12(20)17-14-6-3-5-13(11-14)15(21)18-7-4-8-19(10-9-18)16(22)23-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,17,20)
InChIKeyPEHVBTWTVJQXML-UHFFFAOYSA-N
XLogP1.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547121
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
4-(3-acetamidobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 38724570
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
2-(4-acetamidoanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54809150
N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547145
methyl 4-(5-acetamido-2-methoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808791
N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546400

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate (CID 110808690) is methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2cccc(NC(C)=O)c2)CC1.
What is the InChIKey of methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is PEHVBTWTVJQXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-12(20)17-14-6-3-5-13(11-14)15(21)18-7-4-8-19(10-9-18)16(22)23-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,17,20).
What are the key properties of methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate?
methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).