4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid

C18H23N3O4 — CID 154941996

IUPAC4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CCN(C#N)c1cccc(C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C18H23N3O4/c1-2-25-17(22)8-11-21(13-19)16-5-3-4-15(12-16)14-6-9-20(10-7-14)18(23)24/h3-5,12,14H,2,6-11H2,1H3,(H,23,24)
InChIKeyLFQLCOUDLRQWBS-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.78
Rot. Bonds6

About 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid

4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid (PubChem CID 154941996) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid
PubChem CID154941996
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CCN(C#N)c1cccc(C2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C18H23N3O4/c1-2-25-17(22)8-11-21(13-19)16-5-3-4-15(12-16)14-6-9-20(10-7-14)18(23)24/h3-5,12,14H,2,6-11H2,1H3,(H,23,24)
InChIKeyLFQLCOUDLRQWBS-UHFFFAOYSA-N
XLogP2.78
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[N-[2-(4-benzylpiperidin-1-yl)propyl]anilino]-3-oxopropanoate
CID 166626226
Ethyl 3-[4-(2-methylphenyl)piperazin-1-yl]propanoate
CID 417142
Ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
CID 22337287
(2S,4R)-2-benzyl-4-cyano-4-(N-(3-ethoxy-3-oxopropanoyl)-3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 67407018
3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-N-(morpholine-4-carbonyl)anilino]propanoic acid
CID 87799327
Propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
CID 154134738
Tert-butyl 4-[4-fluoro-3-[(3-methoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylate
CID 176398412
Tert-butyl 4-[3-[cyano-(3-methoxy-3-oxopropyl)amino]-4-fluorophenyl]piperidine-1-carboxylate
CID 176398429
Tert-butyl 4-[3-[cyano-[3-(cyclopropylmethoxy)-3-oxopropyl]amino]-4-fluorophenyl]piperidine-1-carboxylate
CID 177140716
Butyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
CID 177746142
Methyl 3-[ethyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]-2-methylpropanoate
CID 56408629
3-[[4-Fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl-methylamino]propanoic acid
CID 84753337

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid (CID 154941996) is 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid is CCOC(=O)CCN(C#N)c1cccc(C2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid?
The InChIKey is LFQLCOUDLRQWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-25-17(22)8-11-21(13-19)16-5-3-4-15(12-16)14-6-9-20(10-7-14)18(23)24/h3-5,12,14H,2,6-11H2,1H3,(H,23,24).
What are the key properties of 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid?
4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154941996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).