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

C14H29N3O2 — CID 176806608

IUPACtert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
SMILESCN(C)CCN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-14(2,3)19-13(18)17-8-6-7-16(11-12-17)10-9-15(4)5/h6-12H2,1-5H3
InChIKeyHUNYNPVRNWVYDE-UHFFFAOYSA-N
MW271.40 g/mol
LogP1.49
Rot. Bonds3

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

tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate (PubChem CID 176806608) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
PubChem CID176806608
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Nametert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
SMILESCN(C)CCN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-14(2,3)19-13(18)17-8-6-7-16(11-12-17)10-9-15(4)5/h6-12H2,1-5H3
InChIKeyHUNYNPVRNWVYDE-UHFFFAOYSA-N
XLogP1.49
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate (CID 176806608) is tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate is CN(C)CCN1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is HUNYNPVRNWVYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-14(2,3)19-13(18)17-8-6-7-16(11-12-17)10-9-15(4)5/h6-12H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 176806608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).