2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one

C16H29NO — CID 103502471

IUPAC2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one
SMILESCC(C)C1CCN(CC2CCCCCC2=O)CC1
InChIInChI=1S/C16H29NO/c1-13(2)14-8-10-17(11-9-14)12-15-6-4-3-5-7-16(15)18/h13-15H,3-12H2,1-2H3
InChIKeyJQUIKRALEFHJPV-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.50
Rot. Bonds3

About 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one

2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one (PubChem CID 103502471) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one
PubChem CID103502471
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one
SMILESCC(C)C1CCN(CC2CCCCCC2=O)CC1
InChIInChI=1S/C16H29NO/c1-13(2)14-8-10-17(11-9-14)12-15-6-4-3-5-7-16(15)18/h13-15H,3-12H2,1-2H3
InChIKeyJQUIKRALEFHJPV-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azetidin-1-ylmethyl)cycloheptan-1-one
CID 130548358
2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-one
CID 62615095
2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one
CID 63624486
2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]cycloheptan-1-one
CID 63160155
2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]cyclohexan-1-one
CID 63007742
4-ethyl-2-[(4-propan-2-ylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 103502496
2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one
CID 131154504
2-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexan-1-one
CID 55133325
2-[(4-methoxypiperidin-1-yl)methyl]cyclopentan-1-one
CID 62613844
2-[(2-ethylazepan-1-yl)methyl]cyclohexan-1-one
CID 104691901
2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]cyclopentan-1-one
CID 55158565
2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]cyclopentan-1-one
CID 63160112

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one?
The IUPAC name of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one (CID 103502471) is 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one?
The canonical SMILES for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one is CC(C)C1CCN(CC2CCCCCC2=O)CC1.
What is the InChIKey of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one?
The InChIKey is JQUIKRALEFHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-13(2)14-8-10-17(11-9-14)12-15-6-4-3-5-7-16(15)18/h13-15H,3-12H2,1-2H3.
What are the key properties of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one?
2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one is sourced from PubChem (CID 103502471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).