N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide

C13H17N3O3 — CID 168520060

IUPACN-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C13H17N3O3/c14-6-5-13(19)15-11-1-3-12(4-2-11)16(7-9-17)8-10-18/h1-4,17-18H,5,7-10H2,(H,15,19)
InChIKeyIYLVZWHYFLTZGV-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.33
Rot. Bonds7

About N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide

N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide (PubChem CID 168520060) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide
PubChem CID168520060
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C13H17N3O3/c14-6-5-13(19)15-11-1-3-12(4-2-11)16(7-9-17)8-10-18/h1-4,17-18H,5,7-10H2,(H,15,19)
InChIKeyIYLVZWHYFLTZGV-UHFFFAOYSA-N
XLogP0.33
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
N-[4-[(2-cyanoacetyl)amino]phenyl]-N-methylbenzamide
CID 168523080
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
2-cyano-N-[4-(ethylsulfamoyl)phenyl]acetamide
CID 17070813
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
2-cyano-N-[4-(4-hydroxybenzoyl)phenyl]acetamide
CID 168522198
2-cyano-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]acetamide
CID 168522124
2-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]acetamide
CID 168520666
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
3-(ethylamino)-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanamide
CID 62834910

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide (CID 168520060) is N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc(N(CCO)CCO)cc1.
What is the InChIKey of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide?
The InChIKey is IYLVZWHYFLTZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-6-5-13(19)15-11-1-3-12(4-2-11)16(7-9-17)8-10-18/h1-4,17-18H,5,7-10H2,(H,15,19).
What are the key properties of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide?
N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide has a molecular weight of 263.30 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168520060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).