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

C14H23N3 — CID 64950592

IUPAC3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccnc1CN1CCCNC(C)(C)C1
InChIInChI=1S/C14H23N3/c1-12-6-4-7-15-13(12)10-17-9-5-8-16-14(2,3)11-17/h4,6-7,16H,5,8-11H2,1-3H3
InChIKeyAPSDKTPGPBKERV-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.96
Rot. Bonds2

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

3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 64950592) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID64950592
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccnc1CN1CCCNC(C)(C)C1
InChIInChI=1S/C14H23N3/c1-12-6-4-7-15-13(12)10-17-9-5-8-16-14(2,3)11-17/h4,6-7,16H,5,8-11H2,1-3H3
InChIKeyAPSDKTPGPBKERV-UHFFFAOYSA-N
XLogP1.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane (CID 64950592) is 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane is Cc1cccnc1CN1CCCNC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is APSDKTPGPBKERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-12-6-4-7-15-13(12)10-17-9-5-8-16-14(2,3)11-17/h4,6-7,16H,5,8-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane?
3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 233.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64950592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).