(E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide

C18H22ClN5O2 — CID 143493545

IUPAC(E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(-c2cnc(OC)c(Cl)c2)c1N
InChIInChI=1S/C18H22ClN5O2/c1-3-7-23-17(25)16(22)15(21)12-6-4-5-11(14(12)20)10-8-13(19)18(26-2)24-9-10/h4-6,8-9H,3,7,20-22H2,1-2H3,(H,23,25)/b16-15+
InChIKeyMRROWTCAXMRJPA-FOCLMDBBSA-N
MW375.86 g/mol
LogP2.11
Rot. Bonds6

About (E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide

(E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide (PubChem CID 143493545) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide
PubChem CID143493545
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(-c2cnc(OC)c(Cl)c2)c1N
InChIInChI=1S/C18H22ClN5O2/c1-3-7-23-17(25)16(22)15(21)12-6-4-5-11(14(12)20)10-8-13(19)18(26-2)24-9-10/h4-6,8-9H,3,7,20-22H2,1-2H3,(H,23,25)/b16-15+
InChIKeyMRROWTCAXMRJPA-FOCLMDBBSA-N
XLogP2.11
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide (CID 143493545) is (E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(N)=C(\N)c1cccc(-c2cnc(OC)c(Cl)c2)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide?
The InChIKey is MRROWTCAXMRJPA-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-3-7-23-17(25)16(22)15(21)12-6-4-5-11(14(12)20)10-8-13(19)18(26-2)24-9-10/h4-6,8-9H,3,7,20-22H2,1-2H3,(H,23,25)/b16-15+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide has a molecular weight of 375.86 g/mol, XLogP of 2.11, 6 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-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 143493545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).