4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine

C22H31N5O3 — CID 172973820

IUPAC4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(/C(N)=N\O)cc1.[C-]#[N+]c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C11H17N3O2.C11H14N2O/c1-14(2)7-8-16-10-5-3-9(4-6-10)11(12)13-15;1-12-10-4-6-11(7-5-10)14-9-8-13(2)3/h3-6,15H,7-8H2,1-2H3,(H2,12,13);4-7H,8-9H2,2-3H3
InChIKeyYFSKCHSWPYYSIE-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.90
Rot. Bonds9

About 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine

4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine (PubChem CID 172973820) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine
PubChem CID172973820
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(/C(N)=N\O)cc1.[C-]#[N+]c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C11H17N3O2.C11H14N2O/c1-14(2)7-8-16-10-5-3-9(4-6-10)11(12)13-15;1-12-10-4-6-11(7-5-10)14-9-8-13(2)3/h3-6,15H,7-8H2,1-2H3,(H2,12,13);4-7H,8-9H2,2-3H3
InChIKeyYFSKCHSWPYYSIE-UHFFFAOYSA-N
XLogP2.90
TPSA87.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[2-[methyl(pentan-3-yl)amino]ethoxy]benzenecarboximidamide
CID 61301180
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-[2-[cyclopentyl(methyl)amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299834
N'-hydroxy-4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]benzenecarboximidamide
CID 61298660
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]benzenecarboximidamide
CID 82939708
N'-hydroxy-4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]benzenecarboximidamide
CID 115985964
4-[2-(dimethylamino)-2-methylpropoxy]-N'-hydroxybenzenecarboximidamide
CID 79679480
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588
4-[2-(dimethylamino)ethoxy]-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 74312872
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine (CID 172973820) is 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine is CN(C)CCOc1ccc(/C(N)=N\O)cc1.[C-]#[N+]c1ccc(OCCN(C)C)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine?
The InChIKey is YFSKCHSWPYYSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C11H14N2O/c1-14(2)7-8-16-10-5-3-9(4-6-10)11(12)13-15;1-12-10-4-6-11(7-5-10)14-9-8-13(2)3/h3-6,15H,7-8H2,1-2H3,(H2,12,13);4-7H,8-9H2,2-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine?
4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine has a molecular weight of 413.52 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide;2-(4-isocyanophenoxy)-N,N-dimethylethanamine is sourced from PubChem (CID 172973820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).