(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one

C21H19N3O2 — CID 118000093

IUPAC(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
SMILESNc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(CO)cc2)cc1
InChIInChI=1S/C21H19N3O2/c22-18-8-5-16(6-9-18)20(26)12-7-17-2-1-13-23-21(17)24-19-10-3-15(14-25)4-11-19/h1-13,25H,14,22H2,(H,23,24)/b12-7+
InChIKeyGRSACCWCTNGRBL-KPKJPENVSA-N
MW345.40 g/mol
LogP3.80
Rot. Bonds6

About (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one (PubChem CID 118000093) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
PubChem CID118000093
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one
SMILESNc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(CO)cc2)cc1
InChIInChI=1S/C21H19N3O2/c22-18-8-5-16(6-9-18)20(26)12-7-17-2-1-13-23-21(17)24-19-10-3-15(14-25)4-11-19/h1-13,25H,14,22H2,(H,23,24)/b12-7+
InChIKeyGRSACCWCTNGRBL-KPKJPENVSA-N
XLogP3.80
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one (CID 118000093) is (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one is Nc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(CO)cc2)cc1.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one?
The InChIKey is GRSACCWCTNGRBL-KPKJPENVSA-N. The full InChI is InChI=1S/C21H19N3O2/c22-18-8-5-16(6-9-18)20(26)12-7-17-2-1-13-23-21(17)24-19-10-3-15(14-25)4-11-19/h1-13,25H,14,22H2,(H,23,24)/b12-7+.
What are the key properties of (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one has a molecular weight of 345.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-[2-[4-(hydroxymethyl)anilino]-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118000093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).