tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate

C18H27N3O3 — CID 83971764

IUPACtert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)CN)cc2)CC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-4-9-20(11-12-21)15-7-5-14(6-8-15)16(22)13-19/h5-8H,4,9-13,19H2,1-3H3
InChIKeyBOUZISRERCATSS-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.28
Rot. Bonds3

About tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 83971764) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
PubChem CID83971764
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)CN)cc2)CC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-4-9-20(11-12-21)15-7-5-14(6-8-15)16(22)13-19/h5-8H,4,9-13,19H2,1-3H3
InChIKeyBOUZISRERCATSS-UHFFFAOYSA-N
XLogP2.28
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(2-aminoacetyl)phenyl]-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

tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 83971817
tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 164755775
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
CID 21136189
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
CID 130228437
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate (CID 83971764) is tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(C(=O)CN)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is BOUZISRERCATSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-4-9-20(11-12-21)15-7-5-14(6-8-15)16(22)13-19/h5-8H,4,9-13,19H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 83971764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).