4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate

C14H20N2O2 — CID 5210551

IUPAC4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(C[NH2+]Cc2ccncc2)CC1
InChIInChI=1S/C14H20N2O2/c17-14(18)13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h5-8,11,13,16H,1-4,9-10H2,(H,17,18)
InChIKeyHDZKPVPNCZPDQN-UHFFFAOYSA-N
MW248.33 g/mol
LogP-0.30
Rot. Bonds5

About 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate

4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate (PubChem CID 5210551) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate
PubChem CID5210551
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCC(C[NH2+]Cc2ccncc2)CC1
InChIInChI=1S/C14H20N2O2/c17-14(18)13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h5-8,11,13,16H,1-4,9-10H2,(H,17,18)
InChIKeyHDZKPVPNCZPDQN-UHFFFAOYSA-N
XLogP-0.30
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate (CID 5210551) is 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate is O=C([O-])C1CCC(C[NH2+]Cc2ccncc2)CC1.
What is the InChIKey of 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate?
The InChIKey is HDZKPVPNCZPDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-14(18)13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h5-8,11,13,16H,1-4,9-10H2,(H,17,18).
What are the key properties of 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate?
4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 5210551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).