methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate

C21H19N3O2 — CID 22724292

IUPACmethyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-c2cccc(Nc3ncccc3N)c2)c1
InChIInChI=1S/C21H19N3O2/c1-26-20(25)11-10-15-5-2-6-16(13-15)17-7-3-8-18(14-17)24-21-19(22)9-4-12-23-21/h2-14H,22H2,1H3,(H,23,24)/b11-10+
InChIKeyJCEAPJWANOSROK-ZHACJKMWSA-N
MW345.40 g/mol
LogP4.26
Rot. Bonds5

About methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate (PubChem CID 22724292) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate
PubChem CID22724292
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-c2cccc(Nc3ncccc3N)c2)c1
InChIInChI=1S/C21H19N3O2/c1-26-20(25)11-10-15-5-2-6-16(13-15)17-7-3-8-18(14-17)24-21-19(22)9-4-12-23-21/h2-14H,22H2,1H3,(H,23,24)/b11-10+
InChIKeyJCEAPJWANOSROK-ZHACJKMWSA-N
XLogP4.26
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
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 methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate (CID 22724292) is methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(-c2cccc(Nc3ncccc3N)c2)c1.
What is the InChIKey of methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate?
The InChIKey is JCEAPJWANOSROK-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-26-20(25)11-10-15-5-2-6-16(13-15)17-7-3-8-18(14-17)24-21-19(22)9-4-12-23-21/h2-14H,22H2,1H3,(H,23,24)/b11-10+.
What are the key properties of methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 22724292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).