2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide

C19H27N7O2 — CID 163511045

IUPAC2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide
SMILESCN(C)CC/N=C(N)/C(=N\c1cc(OCCO)c(N)cc1N)c1ccccn1
InChIInChI=1S/C19H27N7O2/c1-26(2)8-7-24-19(22)18(15-5-3-4-6-23-15)25-16-12-17(28-10-9-27)14(21)11-13(16)20/h3-6,11-12,27H,7-10,20-21H2,1-2H3,(H2,22,24)/b25-18-
InChIKeyNNKLOFKQXDLSLG-BWAHOGKJSA-N
MW385.47 g/mol
LogP0.66
Rot. Bonds9

About 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide

2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide (PubChem CID 163511045) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide.

Molecular Properties

Compound Name2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide
PubChem CID163511045
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide
SMILESCN(C)CC/N=C(N)/C(=N\c1cc(OCCO)c(N)cc1N)c1ccccn1
InChIInChI=1S/C19H27N7O2/c1-26(2)8-7-24-19(22)18(15-5-3-4-6-23-15)25-16-12-17(28-10-9-27)14(21)11-13(16)20/h3-6,11-12,27H,7-10,20-21H2,1-2H3,(H2,22,24)/b25-18-
InChIKeyNNKLOFKQXDLSLG-BWAHOGKJSA-N
XLogP0.66
TPSA148.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide?
The IUPAC name of 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide (CID 163511045) is 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide.
What is the SMILES notation for 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide?
The canonical SMILES for 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide is CN(C)CC/N=C(N)/C(=N\c1cc(OCCO)c(N)cc1N)c1ccccn1.
What is the InChIKey of 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide?
The InChIKey is NNKLOFKQXDLSLG-BWAHOGKJSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-26(2)8-7-24-19(22)18(15-5-3-4-6-23-15)25-16-12-17(28-10-9-27)14(21)11-13(16)20/h3-6,11-12,27H,7-10,20-21H2,1-2H3,(H2,22,24)/b25-18-.
What are the key properties of 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide?
2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide has a molecular weight of 385.47 g/mol, XLogP of 0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-diamino-5-(2-hydroxyethoxy)phenyl]imino-N'-[2-(dimethylamino)ethyl]-2-pyridin-2-ylethanimidamide is sourced from PubChem (CID 163511045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).