tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate

C22H40N4O2 — CID 71845664

IUPACtert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate
SMILESCc1nn(C)c(C)c1CCNC(C)CC1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O2/c1-16(23-13-12-20-17(2)24-25(7)18(20)3)15-19-11-9-8-10-14-26(19)21(27)28-22(4,5)6/h16,19,23H,8-15H2,1-7H3
InChIKeyZTLMRNFGONXOHT-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate

tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate (PubChem CID 71845664) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate
PubChem CID71845664
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Nametert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate
SMILESCc1nn(C)c(C)c1CCNC(C)CC1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O2/c1-16(23-13-12-20-17(2)24-25(7)18(20)3)15-19-11-9-8-10-14-26(19)21(27)28-22(4,5)6/h16,19,23H,8-15H2,1-7H3
InChIKeyZTLMRNFGONXOHT-UHFFFAOYSA-N
XLogP4.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate (CID 71845664) is tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate is Cc1nn(C)c(C)c1CCNC(C)CC1CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate?
The InChIKey is ZTLMRNFGONXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-16(23-13-12-20-17(2)24-25(7)18(20)3)15-19-11-9-8-10-14-26(19)21(27)28-22(4,5)6/h16,19,23H,8-15H2,1-7H3.
What are the key properties of tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate?
tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate has a molecular weight of 392.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propyl]azepane-1-carboxylate is sourced from PubChem (CID 71845664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).