3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane

C15H25N3 — CID 112651542

IUPAC3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccnc1CN1CC(C)(C)NCCC1C
InChIInChI=1S/C15H25N3/c1-12-6-5-8-16-14(12)10-18-11-15(3,4)17-9-7-13(18)2/h5-6,8,13,17H,7,9-11H2,1-4H3
InChIKeyVSLFRYQWKXABAG-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.35
Rot. Bonds2

About 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane

3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 112651542) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID112651542
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccnc1CN1CC(C)(C)NCCC1C
InChIInChI=1S/C15H25N3/c1-12-6-5-8-16-14(12)10-18-11-15(3,4)17-9-7-13(18)2/h5-6,8,13,17H,7,9-11H2,1-4H3
InChIKeyVSLFRYQWKXABAG-UHFFFAOYSA-N
XLogP2.35
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane (CID 112651542) is 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane is Cc1cccnc1CN1CC(C)(C)NCCC1C.
What is the InChIKey of 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is VSLFRYQWKXABAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-12-6-5-8-16-14(12)10-18-11-15(3,4)17-9-7-13(18)2/h5-6,8,13,17H,7,9-11H2,1-4H3.
What are the key properties of 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane?
3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 247.39 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 112651542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).