N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide

C13H14N4O2 — CID 68971384

IUPACN'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide
SMILESCc1ccc(C(C(N)=O)C(=O)Nc2ncc[nH]2)cc1
InChIInChI=1S/C13H14N4O2/c1-8-2-4-9(5-3-8)10(11(14)18)12(19)17-13-15-6-7-16-13/h2-7,10H,1H3,(H2,14,18)(H2,15,16,17,19)
InChIKeyKECVFSCINOUVGB-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.93
Rot. Bonds4

About N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide

N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide (PubChem CID 68971384) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide
PubChem CID68971384
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide
SMILESCc1ccc(C(C(N)=O)C(=O)Nc2ncc[nH]2)cc1
InChIInChI=1S/C13H14N4O2/c1-8-2-4-9(5-3-8)10(11(14)18)12(19)17-13-15-6-7-16-13/h2-7,10H,1H3,(H2,14,18)(H2,15,16,17,19)
InChIKeyKECVFSCINOUVGB-UHFFFAOYSA-N
XLogP0.93
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-difluorophenyl)-N'-(1H-imidazol-2-yl)propanediamide
CID 68970597
N-(1H-imidazol-2-yl)-2-(4-methylphenoxy)propanamide
CID 60967211
3-amino-N-(1H-imidazol-2-yl)-2-methylpropanamide
CID 63564488
(2S)-2-amino-N-(1H-imidazol-2-yl)-4-methylpentanamide
CID 63562983
2-amino-N-(1H-imidazol-2-yl)-5-methylbenzamide
CID 63563942
N-(1H-imidazol-2-yl)-2-phenylbutanamide
CID 60967236
N-(1H-imidazol-2-yl)-2-methylbenzamide
CID 60968635
N-(1H-imidazol-2-yl)-2-propylpentanamide
CID 115556416
2-amino-N-[3-(1H-imidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide
CID 106312735
3,3-difluoro-N-(1H-imidazol-2-yl)-2-methylbutanamide
CID 131084397
(2S)-2-amino-N-(1H-imidazol-2-yl)-4-phenylbutanamide
CID 104984386
2-acetamido-N-(1H-imidazol-2-yl)-3-methylbutanamide
CID 60968491

Frequently Asked Questions

What is the IUPAC name of N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide?
The IUPAC name of N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide (CID 68971384) is N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide.
What is the SMILES notation for N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide?
The canonical SMILES for N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide is Cc1ccc(C(C(N)=O)C(=O)Nc2ncc[nH]2)cc1.
What is the InChIKey of N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide?
The InChIKey is KECVFSCINOUVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-2-4-9(5-3-8)10(11(14)18)12(19)17-13-15-6-7-16-13/h2-7,10H,1H3,(H2,14,18)(H2,15,16,17,19).
What are the key properties of N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide?
N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide has a molecular weight of 258.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-imidazol-2-yl)-2-(4-methylphenyl)propanediamide is sourced from PubChem (CID 68971384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).