3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one

C16H29NO — CID 64735412

IUPAC3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one
SMILESCC1CCCN(CC2C(=O)CC(C)CC2C)CC1
InChIInChI=1S/C16H29NO/c1-12-5-4-7-17(8-6-12)11-15-14(3)9-13(2)10-16(15)18/h12-15H,4-11H2,1-3H3
InChIKeyUMODUBWBNFSHAA-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.36
Rot. Bonds2

About 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one

3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one (PubChem CID 64735412) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one
PubChem CID64735412
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one
SMILESCC1CCCN(CC2C(=O)CC(C)CC2C)CC1
InChIInChI=1S/C16H29NO/c1-12-5-4-7-17(8-6-12)11-15-14(3)9-13(2)10-16(15)18/h12-15H,4-11H2,1-3H3
InChIKeyUMODUBWBNFSHAA-UHFFFAOYSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one?
The IUPAC name of 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one (CID 64735412) is 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one is CC1CCCN(CC2C(=O)CC(C)CC2C)CC1.
What is the InChIKey of 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one?
The InChIKey is UMODUBWBNFSHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-12-5-4-7-17(8-6-12)11-15-14(3)9-13(2)10-16(15)18/h12-15H,4-11H2,1-3H3.
What are the key properties of 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one?
3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 64735412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).