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

C18H21ClN4O2 — CID 143493520

IUPAC(E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(Cl)ccc2O)c1N
InChIInChI=1S/C18H21ClN4O2/c1-2-8-23-18(25)17(22)16(21)12-5-3-4-11(15(12)20)13-9-10(19)6-7-14(13)24/h3-7,9,24H,2,8,20-22H2,1H3,(H,23,25)/b17-16+
InChIKeyJGMQTORDEQXKKB-WUKNDPDISA-N
MW360.85 g/mol
LogP2.41
Rot. Bonds5

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

(E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide (PubChem CID 143493520) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide
PubChem CID143493520
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(Cl)ccc2O)c1N
InChIInChI=1S/C18H21ClN4O2/c1-2-8-23-18(25)17(22)16(21)12-5-3-4-11(15(12)20)13-9-10(19)6-7-14(13)24/h3-7,9,24H,2,8,20-22H2,1H3,(H,23,25)/b17-16+
InChIKeyJGMQTORDEQXKKB-WUKNDPDISA-N
XLogP2.41
TPSA127.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.41
H-Bond Donors ≤ 55
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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Related Compounds

(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide
CID 143493515
(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-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
(E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide
CID 143493478
(E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide
CID 143493499
(E)-2,3-diamino-3-[2-amino-3-(4-methyl-3-pyridinyl)phenyl]-N-ethylprop-2-enamide
CID 143493453
(E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide
CID 89354995
2-amino-3-chloro-N-propylbenzamide
CID 80503191
(E)-2,3-diamino-3-[2-(methylamino)-3-(4-methyl-3,4-dihydro-2H-azepin-6-yl)phenyl]-N-propylprop-2-enamide
CID 143493621
4-amino-6-chloro-N-propylcinnoline-3-carboxamide
CID 14012335
5-amino-2-hydroxy-N-propylbenzamide
CID 19822912

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide (CID 143493520) is (E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(Cl)ccc2O)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide?
The InChIKey is JGMQTORDEQXKKB-WUKNDPDISA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-2-8-23-18(25)17(22)16(21)12-5-3-4-11(15(12)20)13-9-10(19)6-7-14(13)24/h3-7,9,24H,2,8,20-22H2,1H3,(H,23,25)/b17-16+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide has a molecular weight of 360.85 g/mol, XLogP of 2.41, 5 rotatable bonds, 5 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-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 143493520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).