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

C18H29N3O2 — CID 69363807

IUPACtert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
SMILESCN(C)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-12-6-11-20(13-14-21)16-9-7-15(8-10-16)19(4)5/h7-10H,6,11-14H2,1-5H3
InChIKeyPRRKKHVBQNEJNI-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.20
Rot. Bonds2

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

tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 69363807) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
PubChem CID69363807
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
SMILESCN(C)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-12-6-11-20(13-14-21)16-9-7-15(8-10-16)19(4)5/h7-10H,6,11-14H2,1-5H3
InChIKeyPRRKKHVBQNEJNI-UHFFFAOYSA-N
XLogP3.20
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 164755775
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 150450633
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
CID 130228437
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 83971817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate (CID 69363807) is tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate is CN(C)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is PRRKKHVBQNEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-12-6-11-20(13-14-21)16-9-7-15(8-10-16)19(4)5/h7-10H,6,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 69363807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).