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

C20H31N3O3 — CID 83971817

IUPACtert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCNC(C)C(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O3/c1-15(21-5)18(24)16-7-9-17(10-8-16)22-11-6-12-23(14-13-22)19(25)26-20(2,3)4/h7-10,15,21H,6,11-14H2,1-5H3
InChIKeyPEUMJCZUMDDQOB-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.92
Rot. Bonds4

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

tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 83971817) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID83971817
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCNC(C)C(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N3O3/c1-15(21-5)18(24)16-7-9-17(10-8-16)22-11-6-12-23(14-13-22)19(25)26-20(2,3)4/h7-10,15,21H,6,11-14H2,1-5H3
InChIKeyPEUMJCZUMDDQOB-UHFFFAOYSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-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-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
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-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate (CID 83971817) is tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate is CNC(C)C(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is PEUMJCZUMDDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15(21-5)18(24)16-7-9-17(10-8-16)22-11-6-12-23(14-13-22)19(25)26-20(2,3)4/h7-10,15,21H,6,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.92, 4 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-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 83971817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).