benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium

C17H26NO2+ — CID 3280557

IUPACbenzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium
SMILESCCOC(=O)C1CCC(C[NH2+]Cc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-2-20-17(19)16-10-8-15(9-11-16)13-18-12-14-6-4-3-5-7-14/h3-7,15-16,18H,2,8-13H2,1H3/p+1
InChIKeyDCPMPNZJKOPMGS-UHFFFAOYSA-O
MW276.40 g/mol
LogP2.12
Rot. Bonds6

About benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium

benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium (PubChem CID 3280557) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium.

Molecular Properties

Compound Namebenzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium
PubChem CID3280557
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Namebenzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium
SMILESCCOC(=O)C1CCC(C[NH2+]Cc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-2-20-17(19)16-10-8-15(9-11-16)13-18-12-14-6-4-3-5-7-14/h3-7,15-16,18H,2,8-13H2,1H3/p+1
InChIKeyDCPMPNZJKOPMGS-UHFFFAOYSA-O
XLogP2.12
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium?
The IUPAC name of benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium (CID 3280557) is benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium.
What is the SMILES notation for benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium?
The canonical SMILES for benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium is CCOC(=O)C1CCC(C[NH2+]Cc2ccccc2)CC1.
What is the InChIKey of benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium?
The InChIKey is DCPMPNZJKOPMGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO2/c1-2-20-17(19)16-10-8-15(9-11-16)13-18-12-14-6-4-3-5-7-14/h3-7,15-16,18H,2,8-13H2,1H3/p+1.
What are the key properties of benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium?
benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium has a molecular weight of 276.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium is sourced from PubChem (CID 3280557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).