(E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide

C17H21N5O — CID 143493453

IUPAC(E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide
SMILESCCNC(=O)/C(N)=C(\N)c1cccc(-c2cnccc2C)c1N
InChIInChI=1S/C17H21N5O/c1-3-22-17(23)16(20)15(19)12-6-4-5-11(14(12)18)13-9-21-8-7-10(13)2/h4-9H,3,18-20H2,1-2H3,(H,22,23)/b16-15+
InChIKeyLWXIDNYKCDWJRF-FOCLMDBBSA-N
MW311.39 g/mol
LogP1.36
Rot. Bonds4

About (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide

(E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide (PubChem CID 143493453) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide
PubChem CID143493453
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide
SMILESCCNC(=O)/C(N)=C(\N)c1cccc(-c2cnccc2C)c1N
InChIInChI=1S/C17H21N5O/c1-3-22-17(23)16(20)15(19)12-6-4-5-11(14(12)18)13-9-21-8-7-10(13)2/h4-9H,3,18-20H2,1-2H3,(H,22,23)/b16-15+
InChIKeyLWXIDNYKCDWJRF-FOCLMDBBSA-N
XLogP1.36
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.36
H-Bond Donors ≤ 54
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)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide (CID 143493453) is (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide is CCNC(=O)/C(N)=C(\N)c1cccc(-c2cnccc2C)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide?
The InChIKey is LWXIDNYKCDWJRF-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-22-17(23)16(20)15(19)12-6-4-5-11(14(12)18)13-9-21-8-7-10(13)2/h4-9H,3,18-20H2,1-2H3,(H,22,23)/b16-15+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide has a molecular weight of 311.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 143493453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).