N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide

C13H15N3O3 — CID 108537249

IUPACN-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)CC#N)cc1
InChIInChI=1S/C13H15N3O3/c1-19-11-4-2-10(3-5-11)13(18)16-9-8-15-12(17)6-7-14/h2-5H,6,8-9H2,1H3,(H,15,17)(H,16,18)
InChIKeyWCPIIJSNQLHECU-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.45
Rot. Bonds6

About N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide

N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide (PubChem CID 108537249) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
PubChem CID108537249
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)CC#N)cc1
InChIInChI=1S/C13H15N3O3/c1-19-11-4-2-10(3-5-11)13(18)16-9-8-15-12(17)6-7-14/h2-5H,6,8-9H2,1H3,(H,15,17)(H,16,18)
InChIKeyWCPIIJSNQLHECU-UHFFFAOYSA-N
XLogP0.45
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 108537248
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623
2-cyano-N-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]acetamide
CID 22684691
N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide
CID 108923056
N-[2-(4-chlorobutanoylamino)ethyl]-4-methoxybenzamide
CID 108570637
4-[(4-methoxybenzoyl)amino]-N-[2-(propanoylamino)ethyl]benzamide
CID 121062271
4-methoxy-N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]benzamide
CID 108537866
2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709
4-methoxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537590
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide (CID 108537249) is N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNC(=O)CC#N)cc1.
What is the InChIKey of N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide?
The InChIKey is WCPIIJSNQLHECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-19-11-4-2-10(3-5-11)13(18)16-9-8-15-12(17)6-7-14/h2-5H,6,8-9H2,1H3,(H,15,17)(H,16,18).
What are the key properties of N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide?
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide has a molecular weight of 261.28 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 108537249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).