1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid

C20H19N3O3 — CID 108832282

IUPAC1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/Nc1ccc2ccccc2c1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H19N3O3/c21-12-17(19(24)23-9-7-15(8-10-23)20(25)26)13-22-18-6-5-14-3-1-2-4-16(14)11-18/h1-6,11,13,15,22H,7-10H2,(H,25,26)/b17-13-
InChIKeyHUDRBYQKJXLOEQ-LGMDPLHJSA-N
MW349.39 g/mol
LogP2.98
Rot. Bonds4

About 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid

1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832282) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832282
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/Nc1ccc2ccccc2c1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H19N3O3/c21-12-17(19(24)23-9-7-15(8-10-23)20(25)26)13-22-18-6-5-14-3-1-2-4-16(14)11-18/h1-6,11,13,15,22H,7-10H2,(H,25,26)/b17-13-
InChIKeyHUDRBYQKJXLOEQ-LGMDPLHJSA-N
XLogP2.98
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-2-cyano-3-(3-hydroxyanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832066
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832133
1-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832098
1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832376
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832121
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-phenoxyanilino)prop-2-enenitrile
CID 108838098
1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832362
1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832116
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108838311

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid (CID 108832282) is 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid is N#C/C(=C/Nc1ccc2ccccc2c1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is HUDRBYQKJXLOEQ-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-12-17(19(24)23-9-7-15(8-10-23)20(25)26)13-22-18-6-5-14-3-1-2-4-16(14)11-18/h1-6,11,13,15,22H,7-10H2,(H,25,26)/b17-13-.
What are the key properties of 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).