(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid

C19H21N3O3 — CID 24811473

IUPAC(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(NC3CCC(O)CC3)n2)c1
InChIInChI=1S/C19H21N3O3/c23-16-7-5-15(6-8-16)21-18-12-20-11-17(22-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16,23H,5-8H2,(H,21,22)(H,24,25)/b9-4+
InChIKeyANWWMRWRORWLNG-RUDMXATFSA-N
MW339.40 g/mol
LogP2.96
Rot. Bonds5

About (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811473) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811473
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(NC3CCC(O)CC3)n2)c1
InChIInChI=1S/C19H21N3O3/c23-16-7-5-15(6-8-16)21-18-12-20-11-17(22-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16,23H,5-8H2,(H,21,22)(H,24,25)/b9-4+
InChIKeyANWWMRWRORWLNG-RUDMXATFSA-N
XLogP2.96
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811473) is (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cncc(NC3CCC(O)CC3)n2)c1.
What is the InChIKey of (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is ANWWMRWRORWLNG-RUDMXATFSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-16-7-5-15(6-8-16)21-18-12-20-11-17(22-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16,23H,5-8H2,(H,21,22)(H,24,25)/b9-4+.
What are the key properties of (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).