N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide

C15H18N4O3 — CID 108924260

IUPACN-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide
SMILESN#CCC(=O)NCCCNC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C15H18N4O3/c16-8-7-13(20)17-9-4-10-18-14(21)11-19-15(22)12-5-2-1-3-6-12/h1-3,5-6H,4,7,9-11H2,(H,17,20)(H,18,21)(H,19,22)
InChIKeyPECCEJWLPYLVFX-UHFFFAOYSA-N
MW302.33 g/mol
LogP-0.05
Rot. Bonds8

About N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide

N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide (PubChem CID 108924260) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide
PubChem CID108924260
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide
SMILESN#CCC(=O)NCCCNC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C15H18N4O3/c16-8-7-13(20)17-9-4-10-18-14(21)11-19-15(22)12-5-2-1-3-6-12/h1-3,5-6H,4,7,9-11H2,(H,17,20)(H,18,21)(H,19,22)
InChIKeyPECCEJWLPYLVFX-UHFFFAOYSA-N
XLogP-0.05
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
N-[2-[3-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119432544
4-(aminomethyl)-N-[3-[(2-benzamidoacetyl)amino]propyl]benzamide
CID 82097377
N-(3-cyanopropyl)benzamide
CID 62666234
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
CID 108924365
N-[2-oxo-2-(3-pyrrol-1-ylpropylamino)ethyl]benzamide
CID 90500499
N-[2-(2-aminoethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119384286
N-[2-(3-azidopropylamino)-2-oxoethyl]benzamide
CID 61344378
N-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]benzamide
CID 62658623
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide
CID 108924285
N-[2-[3-(N-ethylanilino)propylamino]-2-oxoethyl]benzamide
CID 41278360
2-[(2-benzamidoacetyl)amino]propanedioic acid
CID 44626300

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide (CID 108924260) is N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide is N#CCC(=O)NCCCNC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide?
The InChIKey is PECCEJWLPYLVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c16-8-7-13(20)17-9-4-10-18-14(21)11-19-15(22)12-5-2-1-3-6-12/h1-3,5-6H,4,7,9-11H2,(H,17,20)(H,18,21)(H,19,22).
What are the key properties of N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide?
N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide has a molecular weight of 302.33 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 108924260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).