[[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate

C18H26N2O3 — CID 7427975

IUPAC[[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)ON=C2[C@H](C)CN(C)C[C@H]2C)cc1
InChIInChI=1S/C18H26N2O3/c1-5-10-22-16-8-6-15(7-9-16)18(21)23-19-17-13(2)11-20(4)12-14(17)3/h6-9,13-14H,5,10-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyNWXCDLDVVVRHIC-ZIAGYGMSSA-N
MW318.42 g/mol
LogP3.21
Rot. Bonds5

About [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate

[[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate (PubChem CID 7427975) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate.

Molecular Properties

Compound Name[[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate
PubChem CID7427975
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)ON=C2[C@H](C)CN(C)C[C@H]2C)cc1
InChIInChI=1S/C18H26N2O3/c1-5-10-22-16-8-6-15(7-9-16)18(21)23-19-17-13(2)11-20(4)12-14(17)3/h6-9,13-14H,5,10-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyNWXCDLDVVVRHIC-ZIAGYGMSSA-N
XLogP3.21
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate with MolForge

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Related Compounds

[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate
CID 11889965
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-butoxybenzoate
CID 9492270
propyl 4-butoxybenzoate
CID 43389566
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
4-(4-propoxyphenyl)benzamide
CID 23771495
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
CID 6090314
ethyl 4-[2-(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)ethoxy]benzoate
CID 18670369
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-propoxybenzoate
CID 7211666
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
CID 8778912
2-cyclohexyl-1-(4-propoxyphenyl)ethanone
CID 12505088

Frequently Asked Questions

What is the IUPAC name of [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate?
The IUPAC name of [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate (CID 7427975) is [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate.
What is the SMILES notation for [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate?
The canonical SMILES for [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate is CCCOc1ccc(C(=O)ON=C2[C@H](C)CN(C)C[C@H]2C)cc1.
What is the InChIKey of [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate?
The InChIKey is NWXCDLDVVVRHIC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-5-10-22-16-8-6-15(7-9-16)18(21)23-19-17-13(2)11-20(4)12-14(17)3/h6-9,13-14H,5,10-12H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate?
[[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate has a molecular weight of 318.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,5R)-1,3,5-trimethylpiperidin-4-ylidene]amino] 4-propoxybenzoate is sourced from PubChem (CID 7427975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).