N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide

C20H19N3O3 — CID 142096586

IUPACN-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide
SMILESCc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)NCC#N)c1
InChIInChI=1S/C20H19N3O3/c1-13-3-2-4-14(9-13)10-18(19(24)22-8-7-21)23-16-6-5-15-12-26-20(25)17(15)11-16/h2-6,9,11,18,23H,8,10,12H2,1H3,(H,22,24)
InChIKeyHHJFFCHZUPGMRO-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.33
Rot. Bonds6

About N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide

N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide (PubChem CID 142096586) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide
PubChem CID142096586
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide
SMILESCc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)NCC#N)c1
InChIInChI=1S/C20H19N3O3/c1-13-3-2-4-14(9-13)10-18(19(24)22-8-7-21)23-16-6-5-15-12-26-20(25)17(15)11-16/h2-6,9,11,18,23H,8,10,12H2,1H3,(H,22,24)
InChIKeyHHJFFCHZUPGMRO-UHFFFAOYSA-N
XLogP2.33
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.33
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

3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid
CID 22645460
3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid
CID 23533854
2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 172759129
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389
N-[1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
CID 56678113
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 124628719
(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide
CID 102024306
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(5-methyl-3-pyridinyl)propanamide
CID 10884139
N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 87926841

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide?
The IUPAC name of N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide (CID 142096586) is N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide is Cc1cccc(CC(Nc2ccc3c(c2)C(=O)OC3)C(=O)NCC#N)c1.
What is the InChIKey of N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide?
The InChIKey is HHJFFCHZUPGMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-3-2-4-14(9-13)10-18(19(24)22-8-7-21)23-16-6-5-15-12-26-20(25)17(15)11-16/h2-6,9,11,18,23H,8,10,12H2,1H3,(H,22,24).
What are the key properties of N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide?
N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide has a molecular weight of 349.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide is sourced from PubChem (CID 142096586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).