ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate

C17H32N3O3+ — CID 7991963

IUPACethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCC1([NH+]2CCCCC2)CCCCC1
InChIInChI=1S/C17H31N3O3/c1-2-23-15(21)13-18-16(22)19-14-17(9-5-3-6-10-17)20-11-7-4-8-12-20/h2-14H2,1H3,(H2,18,19,22)/p+1
InChIKeyCIECRQHNPCPGGJ-UHFFFAOYSA-O
MW326.46 g/mol
LogP0.62
Rot. Bonds6

About ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate

ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate (PubChem CID 7991963) has the molecular formula C17H32N3O3+ and a molecular weight of 326.46 g/mol. Its IUPAC name is ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate
PubChem CID7991963
Molecular FormulaC17H32N3O3+
Molecular Weight326.46 g/mol
Exact Mass326.24
IUPAC Nameethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCC1([NH+]2CCCCC2)CCCCC1
InChIInChI=1S/C17H31N3O3/c1-2-23-15(21)13-18-16(22)19-14-17(9-5-3-6-10-17)20-11-7-4-8-12-20/h2-14H2,1H3,(H2,18,19,22)/p+1
InChIKeyCIECRQHNPCPGGJ-UHFFFAOYSA-O
XLogP0.62
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate (CID 7991963) is ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCC1([NH+]2CCCCC2)CCCCC1.
What is the InChIKey of ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate?
The InChIKey is CIECRQHNPCPGGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H31N3O3/c1-2-23-15(21)13-18-16(22)19-14-17(9-5-3-6-10-17)20-11-7-4-8-12-20/h2-14H2,1H3,(H2,18,19,22)/p+1.
What are the key properties of ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate?
ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate has a molecular weight of 326.46 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate is sourced from PubChem (CID 7991963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).