2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol

C17H29N5O2 — CID 143565589

IUPAC2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol
SMILESCN/C=C\N(C)C/C=N/N(C)c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C17H29N5O2/c1-18-8-10-20(2)11-9-19-21(3)16-4-6-17(7-5-16)22(12-14-23)13-15-24/h4-10,18,23-24H,11-15H2,1-3H3/b10-8-,19-9+
InChIKeyBOVXNFZOKQEDOP-NVRFOIDBSA-N
MW335.45 g/mol
LogP0.52
Rot. Bonds11

About 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol

2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol (PubChem CID 143565589) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol
PubChem CID143565589
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol
SMILESCN/C=C\N(C)C/C=N/N(C)c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C17H29N5O2/c1-18-8-10-20(2)11-9-19-21(3)16-4-6-17(7-5-16)22(12-14-23)13-15-24/h4-10,18,23-24H,11-15H2,1-3H3/b10-8-,19-9+
InChIKeyBOVXNFZOKQEDOP-NVRFOIDBSA-N
XLogP0.52
TPSA74.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol (CID 143565589) is 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol is CN/C=C\N(C)C/C=N/N(C)c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol?
The InChIKey is BOVXNFZOKQEDOP-NVRFOIDBSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-18-8-10-20(2)11-9-19-21(3)16-4-6-17(7-5-16)22(12-14-23)13-15-24/h4-10,18,23-24H,11-15H2,1-3H3/b10-8-,19-9+.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol?
2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol has a molecular weight of 335.45 g/mol, XLogP of 0.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-[methyl-[(E)-2-[methyl-[(Z)-2-(methylamino)ethenyl]amino]ethylideneamino]amino]anilino]ethanol is sourced from PubChem (CID 143565589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).