1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde

C16H29NO2 — CID 114221540

IUPAC1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde
SMILESCOC1CCN(CC2(C=O)CCCCCC2)C(C)C1
InChIInChI=1S/C16H29NO2/c1-14-11-15(19-2)7-10-17(14)12-16(13-18)8-5-3-4-6-9-16/h13-15H,3-12H2,1-2H3
InChIKeyFBIJLGXEMQXWBO-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.03
Rot. Bonds4

About 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde

1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde (PubChem CID 114221540) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde
PubChem CID114221540
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde
SMILESCOC1CCN(CC2(C=O)CCCCCC2)C(C)C1
InChIInChI=1S/C16H29NO2/c1-14-11-15(19-2)7-10-17(14)12-16(13-18)8-5-3-4-6-9-16/h13-15H,3-12H2,1-2H3
InChIKeyFBIJLGXEMQXWBO-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde?
The IUPAC name of 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde (CID 114221540) is 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde.
What is the SMILES notation for 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde?
The canonical SMILES for 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde is COC1CCN(CC2(C=O)CCCCCC2)C(C)C1.
What is the InChIKey of 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde?
The InChIKey is FBIJLGXEMQXWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-14-11-15(19-2)7-10-17(14)12-16(13-18)8-5-3-4-6-9-16/h13-15H,3-12H2,1-2H3.
What are the key properties of 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde?
1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde has a molecular weight of 267.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2-methylpiperidin-1-yl)methyl]cycloheptane-1-carbaldehyde is sourced from PubChem (CID 114221540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).