N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide

C11H11N3O3 — CID 87993688

IUPACN'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide
SMILESN#CCNC(=O)C(C(N)=O)c1ccc(O)cc1
InChIInChI=1S/C11H11N3O3/c12-5-6-14-11(17)9(10(13)16)7-1-3-8(15)4-2-7/h1-4,9,15H,6H2,(H2,13,16)(H,14,17)
InChIKeyZYZKHLGGOIXRGF-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.40
Rot. Bonds4

About N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide

N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide (PubChem CID 87993688) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide
PubChem CID87993688
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC NameN'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide
SMILESN#CCNC(=O)C(C(N)=O)c1ccc(O)cc1
InChIInChI=1S/C11H11N3O3/c12-5-6-14-11(17)9(10(13)16)7-1-3-8(15)4-2-7/h1-4,9,15H,6H2,(H2,13,16)(H,14,17)
InChIKeyZYZKHLGGOIXRGF-UHFFFAOYSA-N
XLogP-0.40
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87994072
2-amino-N-(cyanomethyl)-2-phenylacetamide
CID 61253687
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126
N'-butyl-2-phenylpropanediamide
CID 70180418
N-(cyanomethyl)-N'-[(4-hydroxyphenyl)methyl]oxamide
CID 114009702
N'-benzyl-2-phenylpropanediamide
CID 57080466
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide
CID 87889620
N-(cyanomethyl)-3,3-bis(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 91410177
(2S)-2-amino-N-ethyl-2-(4-hydroxyphenyl)acetamide
CID 131101010

Frequently Asked Questions

What is the IUPAC name of N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide?
The IUPAC name of N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide (CID 87993688) is N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide.
What is the SMILES notation for N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide?
The canonical SMILES for N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide is N#CCNC(=O)C(C(N)=O)c1ccc(O)cc1.
What is the InChIKey of N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide?
The InChIKey is ZYZKHLGGOIXRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-5-6-14-11(17)9(10(13)16)7-1-3-8(15)4-2-7/h1-4,9,15H,6H2,(H2,13,16)(H,14,17).
What are the key properties of N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide?
N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide has a molecular weight of 233.23 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)-2-(4-hydroxyphenyl)propanediamide is sourced from PubChem (CID 87993688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).