3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine

C17H32N2 — CID 70615976

IUPAC3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine
SMILESCCCCC1=NC(C)=CC(C)(C)N(CCC)C1(C)C
InChIInChI=1S/C17H32N2/c1-8-10-11-15-17(6,7)19(12-9-2)16(4,5)13-14(3)18-15/h13H,8-12H2,1-7H3
InChIKeyUUJHFBIAOLOYEU-UHFFFAOYSA-N
MW264.46 g/mol
LogP4.80
Rot. Bonds5

About 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine

3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine (PubChem CID 70615976) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine.

Molecular Properties

Compound Name3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine
PubChem CID70615976
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine
SMILESCCCCC1=NC(C)=CC(C)(C)N(CCC)C1(C)C
InChIInChI=1S/C17H32N2/c1-8-10-11-15-17(6,7)19(12-9-2)16(4,5)13-14(3)18-15/h13H,8-12H2,1-7H3
InChIKeyUUJHFBIAOLOYEU-UHFFFAOYSA-N
XLogP4.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine?
The IUPAC name of 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine (CID 70615976) is 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine.
What is the SMILES notation for 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine?
The canonical SMILES for 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine is CCCCC1=NC(C)=CC(C)(C)N(CCC)C1(C)C.
What is the InChIKey of 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine?
The InChIKey is UUJHFBIAOLOYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-8-10-11-15-17(6,7)19(12-9-2)16(4,5)13-14(3)18-15/h13H,8-12H2,1-7H3.
What are the key properties of 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine?
3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine has a molecular weight of 264.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,2,5,7,7-pentamethyl-1-propyl-1,4-diazepine is sourced from PubChem (CID 70615976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).