N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide

C22H19N5O2 — CID 56678113

IUPACN-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
SMILESN#CCNC(=O)C(Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O2/c23-10-12-24-22(29)20(27-21(28)17-6-2-1-3-7-17)14-16-5-4-8-18(13-16)19-9-11-25-26-15-19/h1-9,11,13,15,20H,12,14H2,(H,24,29)(H,27,28)
InChIKeyBFLLOUQOWDRWQH-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.12
Rot. Bonds7

About N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide

N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide (PubChem CID 56678113) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
PubChem CID56678113
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC NameN-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
SMILESN#CCNC(=O)C(Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C22H19N5O2/c23-10-12-24-22(29)20(27-21(28)17-6-2-1-3-7-17)14-16-5-4-8-18(13-16)19-9-11-25-26-15-19/h1-9,11,13,15,20H,12,14H2,(H,24,29)(H,27,28)
InChIKeyBFLLOUQOWDRWQH-UHFFFAOYSA-N
XLogP2.12
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(cyanomethylamino)-1-oxo-3-[3-(1H-pyrazol-4-yl)phenyl]propan-2-yl]benzamide
CID 45269361
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]benzamide
CID 2972339
3-phenyl-2-(pyridazine-4-carbonylamino)propanoic acid
CID 115909603
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 18381752
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide (CID 56678113) is N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide is N#CCNC(=O)C(Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide?
The InChIKey is BFLLOUQOWDRWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c23-10-12-24-22(29)20(27-21(28)17-6-2-1-3-7-17)14-16-5-4-8-18(13-16)19-9-11-25-26-15-19/h1-9,11,13,15,20H,12,14H2,(H,24,29)(H,27,28).
What are the key properties of N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide?
N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide has a molecular weight of 385.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 56678113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).