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

C19H23N3O3 — CID 108832076

IUPAC1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccc(N/C=C(/C#N)C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C19H23N3O3/c1-13(2)14-3-5-17(6-4-14)21-12-16(11-20)18(23)22-9-7-15(8-10-22)19(24)25/h3-6,12-13,15,21H,7-10H2,1-2H3,(H,24,25)/b16-12-
InChIKeyIHJGWDQEIVHCEI-VBKFSLOCSA-N
MW341.41 g/mol
LogP2.95
Rot. Bonds5

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

1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832076) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832076
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccc(N/C=C(/C#N)C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C19H23N3O3/c1-13(2)14-3-5-17(6-4-14)21-12-16(11-20)18(23)22-9-7-15(8-10-22)19(24)25/h3-6,12-13,15,21H,7-10H2,1-2H3,(H,24,25)/b16-12-
InChIKeyIHJGWDQEIVHCEI-VBKFSLOCSA-N
XLogP2.95
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.95
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

(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832133
1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832282
1-[(Z)-2-cyano-3-(3-hydroxyanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832066
1-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832098
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832376
(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831904
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108835409
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832116
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid (CID 108832076) is 1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid is CC(C)c1ccc(N/C=C(/C#N)C(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is IHJGWDQEIVHCEI-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13(2)14-3-5-17(6-4-14)21-12-16(11-20)18(23)22-9-7-15(8-10-22)19(24)25/h3-6,12-13,15,21H,7-10H2,1-2H3,(H,24,25)/b16-12-.
What are the key properties of 1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.95, 5 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-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).