tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate

C19H29N3O3 — CID 164755775

IUPACtert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)22-12-6-11-21(13-14-22)16-9-7-15(8-10-16)17(23)20(4)5/h7-10H,6,11-14H2,1-5H3/i4D3,5D3
InChIKeyBWKDHRATIOTQQA-RKAHMFOGSA-N
MW353.50 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 164755775) has the molecular formula C19H29N3O3 and a molecular weight of 353.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID164755775
Molecular FormulaC19H29N3O3
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Nametert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)22-12-6-11-21(13-14-22)16-9-7-15(8-10-16)17(23)20(4)5/h7-10H,6,11-14H2,1-5H3/i4D3,5D3
InChIKeyBWKDHRATIOTQQA-RKAHMFOGSA-N
XLogP2.84
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
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-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
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-(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate (CID 164755775) is tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate is [2H]C([2H])([2H])N(C(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1)C([2H])([2H])[2H].
What is the InChIKey of tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is BWKDHRATIOTQQA-RKAHMFOGSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)22-12-6-11-21(13-14-22)16-9-7-15(8-10-16)17(23)20(4)5/h7-10H,6,11-14H2,1-5H3/i4D3,5D3.
What are the key properties of tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 353.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 164755775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).