N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide

C16H21N3O2 — CID 108924383

IUPACN-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NCCCNC(=O)CC#N
InChIInChI=1S/C16H21N3O2/c1-13-5-2-3-6-14(13)7-8-15(20)18-11-4-12-19-16(21)9-10-17/h2-3,5-6H,4,7-9,11-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyQSAQUHCSVYYBJR-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.46
Rot. Bonds8

About N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide

N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide (PubChem CID 108924383) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide
PubChem CID108924383
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)NCCCNC(=O)CC#N
InChIInChI=1S/C16H21N3O2/c1-13-5-2-3-6-14(13)7-8-15(20)18-11-4-12-19-16(21)9-10-17/h2-3,5-6H,4,7-9,11-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyQSAQUHCSVYYBJR-UHFFFAOYSA-N
XLogP1.46
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-iodopropyl)-3-(2-methylphenyl)propanamide
CID 114504156
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
N-(5-hydroxy-4-methylpentyl)-3-(2-methylphenyl)propanamide
CID 103862326
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid
CID 3036184
2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
CID 108924299
N-(cyanomethyl)-2-[2-(2-methylphenyl)ethylamino]acetamide
CID 79749194

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide?
The IUPAC name of N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide (CID 108924383) is N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)NCCCNC(=O)CC#N.
What is the InChIKey of N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide?
The InChIKey is QSAQUHCSVYYBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13-5-2-3-6-14(13)7-8-15(20)18-11-4-12-19-16(21)9-10-17/h2-3,5-6H,4,7-9,11-12H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide?
N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide has a molecular weight of 287.36 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyanoacetyl)amino]propyl]-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 108924383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).