tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate

C19H27N3O4 — CID 51123070

IUPACtert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H27N3O4/c1-14(23)20-16-8-5-7-15(13-16)17(24)21-9-6-10-22(12-11-21)18(25)26-19(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3,(H,20,23)
InChIKeyWPOSUVBZQCGXFB-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 51123070) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID51123070
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H27N3O4/c1-14(23)20-16-8-5-7-15(13-16)17(24)21-9-6-10-22(12-11-21)18(25)26-19(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3,(H,20,23)
InChIKeyWPOSUVBZQCGXFB-UHFFFAOYSA-N
XLogP2.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 110808690
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 36806170
N-[3-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108545962
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547121
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-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate (CID 51123070) is tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate is CC(=O)Nc1cccc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is WPOSUVBZQCGXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-14(23)20-16-8-5-7-15(13-16)17(24)21-9-6-10-22(12-11-21)18(25)26-19(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 51123070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).