azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone

C16H24N2O — CID 4731353

IUPACazepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCCCC2)ccn1
InChIInChI=1S/C16H24N2O/c1-16(2,3)14-12-13(8-9-17-14)15(19)18-10-6-4-5-7-11-18/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyVLACEQLFXVYAKA-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.40
Rot. Bonds1

About azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone

azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone (PubChem CID 4731353) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone
PubChem CID4731353
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Nameazepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCCCC2)ccn1
InChIInChI=1S/C16H24N2O/c1-16(2,3)14-12-13(8-9-17-14)15(19)18-10-6-4-5-7-11-18/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyVLACEQLFXVYAKA-UHFFFAOYSA-N
XLogP3.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-tert-butyl-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 4731355
(2-tert-butyl-4-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 155245200
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392
N-tert-butyl-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080380
azetidin-1-yl-(6-tert-butyl-3-pyridinyl)methanone
CID 59743869
[2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone
CID 112530475
[2-(aminomethyl)-4-pyridinyl]-(azocan-1-yl)methanone
CID 114325572
1-[(2R)-4-(2-tert-butylpyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889355
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
N-[[4-(azepane-1-carbonyl)-2-pyridinyl]methyl]acetamide
CID 112530487
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
azepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469131

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone?
The IUPAC name of azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone (CID 4731353) is azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone.
What is the SMILES notation for azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone?
The canonical SMILES for azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone is CC(C)(C)c1cc(C(=O)N2CCCCCC2)ccn1.
What is the InChIKey of azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone?
The InChIKey is VLACEQLFXVYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(2,3)14-12-13(8-9-17-14)15(19)18-10-6-4-5-7-11-18/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone?
azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone has a molecular weight of 260.38 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone is sourced from PubChem (CID 4731353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).