1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid

C17H20N4O3 — CID 108832376

IUPAC1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(N)c(N/C=C(/C#N)C(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H20N4O3/c1-11-2-3-14(19)15(8-11)20-10-13(9-18)16(22)21-6-4-12(5-7-21)17(23)24/h2-3,8,10,12,20H,4-7,19H2,1H3,(H,23,24)/b13-10-
InChIKeyCNYVULAHMKIEIX-RAXLEYEMSA-N
MW328.37 g/mol
LogP1.72
Rot. Bonds4

About 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid

1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832376) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832376
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(N)c(N/C=C(/C#N)C(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H20N4O3/c1-11-2-3-14(19)15(8-11)20-10-13(9-18)16(22)21-6-4-12(5-7-21)17(23)24/h2-3,8,10,12,20H,4-7,19H2,1H3,(H,23,24)/b13-10-
InChIKeyCNYVULAHMKIEIX-RAXLEYEMSA-N
XLogP1.72
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857
1-[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832098
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
1-[(Z)-2-cyano-3-(3-hydroxyanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832066
1-[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832282
1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832133
(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843662
1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832116
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-hydroxy-5-methylanilino)prop-2-enenitrile
CID 108832600
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862230

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid (CID 108832376) is 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid is Cc1ccc(N)c(N/C=C(/C#N)C(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is CNYVULAHMKIEIX-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-2-3-14(19)15(8-11)20-10-13(9-18)16(22)21-6-4-12(5-7-21)17(23)24/h2-3,8,10,12,20H,4-7,19H2,1H3,(H,23,24)/b13-10-.
What are the key properties of 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).