3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid

C17H20N4O4 — CID 108816217

IUPAC3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/N1CCN(CCO)CC1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H20N4O4/c18-11-14(12-21-6-4-20(5-7-21)8-9-22)16(23)19-15-3-1-2-13(10-15)17(24)25/h1-3,10,12,22H,4-9H2,(H,19,23)(H,24,25)/b14-12-
InChIKeyYUOPSBRBQGTULQ-OWBHPGMISA-N
MW344.37 g/mol
LogP0.34
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 108816217) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID108816217
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/N1CCN(CCO)CC1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H20N4O4/c18-11-14(12-21-6-4-20(5-7-21)8-9-22)16(23)19-15-3-1-2-13(10-15)17(24)25/h1-3,10,12,22H,4-9H2,(H,19,23)(H,24,25)/b14-12-
InChIKeyYUOPSBRBQGTULQ-OWBHPGMISA-N
XLogP0.34
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172
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
(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108856387
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108824419
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 7463179
(Z)-N-(3-chlorophenyl)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 47086147
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
3-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816126

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid (CID 108816217) is 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid is N#C/C(=C/N1CCN(CCO)CC1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is YUOPSBRBQGTULQ-OWBHPGMISA-N. The full InChI is InChI=1S/C17H20N4O4/c18-11-14(12-21-6-4-20(5-7-21)8-9-22)16(23)19-15-3-1-2-13(10-15)17(24)25/h1-3,10,12,22H,4-9H2,(H,19,23)(H,24,25)/b14-12-.
What are the key properties of 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).