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

C20H31N3O3 — CID 153455090

IUPACtert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCN(C)C(=O)Cc1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)23-12-6-11-22(13-14-23)17-9-7-16(8-10-17)15-18(24)21(4)5/h7-10H,6,11-15H2,1-5H3
InChIKeyWQSHEOPQEADMCL-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.76
Rot. Bonds3

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

tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 153455090) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID153455090
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCN(C)C(=O)Cc1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)23-12-6-11-22(13-14-23)17-9-7-16(8-10-17)15-18(24)21(4)5/h7-10H,6,11-15H2,1-5H3
InChIKeyWQSHEOPQEADMCL-UHFFFAOYSA-N
XLogP2.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 69365153
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-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
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
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-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate (CID 153455090) is tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate is CN(C)C(=O)Cc1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is WQSHEOPQEADMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-20(2,3)26-19(25)23-12-6-11-22(13-14-23)17-9-7-16(8-10-17)15-18(24)21(4)5/h7-10H,6,11-15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 153455090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).