3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane

C16H27N3 — CID 114702003

IUPAC3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane
SMILESCCC1(CC)CN(Cc2ccncc2C)CCCN1
InChIInChI=1S/C16H27N3/c1-4-16(5-2)13-19(10-6-8-18-16)12-15-7-9-17-11-14(15)3/h7,9,11,18H,4-6,8,10,12-13H2,1-3H3
InChIKeyYOCMOSYXGQVCCG-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.74
Rot. Bonds4

About 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane

3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane (PubChem CID 114702003) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane
PubChem CID114702003
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane
SMILESCCC1(CC)CN(Cc2ccncc2C)CCCN1
InChIInChI=1S/C16H27N3/c1-4-16(5-2)13-19(10-6-8-18-16)12-15-7-9-17-11-14(15)3/h7,9,11,18H,4-6,8,10,12-13H2,1-3H3
InChIKeyYOCMOSYXGQVCCG-UHFFFAOYSA-N
XLogP2.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane (CID 114702003) is 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane is CCC1(CC)CN(Cc2ccncc2C)CCCN1.
What is the InChIKey of 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is YOCMOSYXGQVCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-4-16(5-2)13-19(10-6-8-18-16)12-15-7-9-17-11-14(15)3/h7,9,11,18H,4-6,8,10,12-13H2,1-3H3.
What are the key properties of 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane?
3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 261.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 114702003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).