3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

C20H26N4O3 — CID 108816214

IUPAC3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCC1(C)CC(N)CC(C)(C)N1/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H26N4O3/c1-19(2)9-15(22)10-20(3,4)24(19)12-14(11-21)17(25)23-16-7-5-6-13(8-16)18(26)27/h5-8,12,15H,9-10,22H2,1-4H3,(H,23,25)(H,26,27)/b14-12-
InChIKeyWGLZDOZWEKHUHJ-OWBHPGMISA-N
MW370.45 g/mol
LogP2.71
Rot. Bonds4

About 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108816214) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108816214
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCC1(C)CC(N)CC(C)(C)N1/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H26N4O3/c1-19(2)9-15(22)10-20(3,4)24(19)12-14(11-21)17(25)23-16-7-5-6-13(8-16)18(26)27/h5-8,12,15H,9-10,22H2,1-4H3,(H,23,25)(H,26,27)/b14-12-
InChIKeyWGLZDOZWEKHUHJ-OWBHPGMISA-N
XLogP2.71
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843343
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108816217
3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863411
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid
CID 108816303

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108816214) is 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is CC1(C)CC(N)CC(C)(C)N1/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is WGLZDOZWEKHUHJ-OWBHPGMISA-N. The full InChI is InChI=1S/C20H26N4O3/c1-19(2)9-15(22)10-20(3,4)24(19)12-14(11-21)17(25)23-16-7-5-6-13(8-16)18(26)27/h5-8,12,15H,9-10,22H2,1-4H3,(H,23,25)(H,26,27)/b14-12-.
What are the key properties of 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).