N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide

C14H17N3O4 — CID 108537248

IUPACN-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)CC#N)cc1OC
InChIInChI=1S/C14H17N3O4/c1-20-11-4-3-10(9-12(11)21-2)14(19)17-8-7-16-13(18)5-6-15/h3-4,9H,5,7-8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyLRYADGPASNHLRJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.46
Rot. Bonds7

About N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide

N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide (PubChem CID 108537248) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
PubChem CID108537248
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)CC#N)cc1OC
InChIInChI=1S/C14H17N3O4/c1-20-11-4-3-10(9-12(11)21-2)14(19)17-8-7-16-13(18)5-6-15/h3-4,9H,5,7-8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyLRYADGPASNHLRJ-UHFFFAOYSA-N
XLogP0.46
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249
N-[2-(ethylamino)ethyl]-3,4-dimethoxybenzamide
CID 55100526
N-[2-[[2-(4-bromophenyl)acetyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 108935130
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
3,4-dimethoxy-N-[2-(2-methylprop-2-enoylamino)ethyl]benzamide
CID 108935164
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4-dimethoxybenzamide
CID 32968765
N-(2-aminooxyethyl)-3,4-dimethoxybenzamide
CID 92931840
N-[2-[[2-(3-bromophenyl)acetyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 108935128
3,4-dimethoxy-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108537745
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 92664451
N-hex-5-ynyl-3,4-dimethoxybenzamide
CID 113256083

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide (CID 108537248) is N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCNC(=O)CC#N)cc1OC.
What is the InChIKey of N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is LRYADGPASNHLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-20-11-4-3-10(9-12(11)21-2)14(19)17-8-7-16-13(18)5-6-15/h3-4,9H,5,7-8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide?
N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 291.31 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 108537248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).