(E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide

C20H26N4O2 — CID 143493516

IUPAC(E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(OC)ccc2C)c1N
InChIInChI=1S/C20H26N4O2/c1-4-10-24-20(25)19(23)18(22)15-7-5-6-14(17(15)21)16-11-13(26-3)9-8-12(16)2/h5-9,11H,4,10,21-23H2,1-3H3,(H,24,25)/b19-18+
InChIKeyGDKLNTFNPKCYGM-VHEBQXMUSA-N
MW354.45 g/mol
LogP2.37
Rot. Bonds6

About (E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide

(E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide (PubChem CID 143493516) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide
PubChem CID143493516
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(OC)ccc2C)c1N
InChIInChI=1S/C20H26N4O2/c1-4-10-24-20(25)19(23)18(22)15-7-5-6-14(17(15)21)16-11-13(26-3)9-8-12(16)2/h5-9,11H,4,10,21-23H2,1-3H3,(H,24,25)/b19-18+
InChIKeyGDKLNTFNPKCYGM-VHEBQXMUSA-N
XLogP2.37
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.37
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-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide (CID 143493516) is (E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(OC)ccc2C)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide?
The InChIKey is GDKLNTFNPKCYGM-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-10-24-20(25)19(23)18(22)15-7-5-6-14(17(15)21)16-11-13(26-3)9-8-12(16)2/h5-9,11H,4,10,21-23H2,1-3H3,(H,24,25)/b19-18+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide has a molecular weight of 354.45 g/mol, XLogP of 2.37, 6 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-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 143493516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).