(E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide

C20H24N4O3 — CID 143493458

IUPAC(E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(OC)ccc2OC)c1N
InChIInChI=1S/C20H24N4O3/c1-4-10-24-20(25)19(23)18(22)14-7-5-6-13(17(14)21)15-11-12(26-2)8-9-16(15)27-3/h4-9,11H,1,10,21-23H2,2-3H3,(H,24,25)/b19-18+
InChIKeyZOKWYJBEGWISMO-VHEBQXMUSA-N
MW368.44 g/mol
LogP1.84
Rot. Bonds7

About (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide

(E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide (PubChem CID 143493458) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide
PubChem CID143493458
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(OC)ccc2OC)c1N
InChIInChI=1S/C20H24N4O3/c1-4-10-24-20(25)19(23)18(22)14-7-5-6-13(17(14)21)15-11-12(26-2)8-9-16(15)27-3/h4-9,11H,1,10,21-23H2,2-3H3,(H,24,25)/b19-18+
InChIKeyZOKWYJBEGWISMO-VHEBQXMUSA-N
XLogP1.84
TPSA125.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-diamino-3-[2-amino-3-(5-methoxy-2-methylphenyl)phenyl]-N-propylprop-2-enamide
CID 143493516
(E)-2,3-diamino-3-[2-amino-3-(3-methoxyphenyl)phenyl]-N-propylprop-2-enamide
CID 143493624
N-[2-(3-methoxyphenyl)ethyl]-N'-prop-2-enyloxamide
CID 44995985
(E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide
CID 143493545
(E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide
CID 143493520
1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone
CID 82102263
(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide
CID 143493515
N'-(4-methoxyphenyl)-N-prop-2-enyloxamide
CID 3102348
2-methoxy-N-prop-2-enylbenzamide
CID 4063222
4-amino-N-butyl-8-(2,5-dimethoxyphenyl)cinnoline-3-carboxamide
CID 23629661
2,6-dimethoxy-N-prop-2-enylbenzamide
CID 3569670
5-methoxy-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45304182

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide (CID 143493458) is (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(OC)ccc2OC)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is ZOKWYJBEGWISMO-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-4-10-24-20(25)19(23)18(22)14-7-5-6-13(17(14)21)15-11-12(26-2)8-9-16(15)27-3/h4-9,11H,1,10,21-23H2,2-3H3,(H,24,25)/b19-18+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 368.44 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-diamino-3-[2-amino-3-(2,5-dimethoxyphenyl)phenyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 143493458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).