N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide

C17H24N2O4 — CID 60593026

IUPACN-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
SMILESCCOc1cc(C(=O)N(CC)CC#N)cc(OCC)c1OCC
InChIInChI=1S/C17H24N2O4/c1-5-19(10-9-18)17(20)13-11-14(21-6-2)16(23-8-4)15(12-13)22-7-3/h11-12H,5-8,10H2,1-4H3
InChIKeyFOFFJCYQKPQIJE-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.87
Rot. Bonds9

About N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide

N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide (PubChem CID 60593026) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
PubChem CID60593026
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC NameN-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
SMILESCCOc1cc(C(=O)N(CC)CC#N)cc(OCC)c1OCC
InChIInChI=1S/C17H24N2O4/c1-5-19(10-9-18)17(20)13-11-14(21-6-2)16(23-8-4)15(12-13)22-7-3/h11-12H,5-8,10H2,1-4H3
InChIKeyFOFFJCYQKPQIJE-UHFFFAOYSA-N
XLogP2.87
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3,4,5-triethoxy-N-ethylbenzamide
CID 55438168
N,N-bis(cyanomethyl)-4-ethoxybenzamide
CID 710517
3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide
CID 78970389
N-(cyanomethyl)-N-ethylquinoxaline-6-carboxamide
CID 55118335
3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
CID 52780861
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948475
3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide
CID 78805821
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334
4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide
CID 3766067
2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid
CID 119209294
3,4,5-triethoxy-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 26356957

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide?
The IUPAC name of N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide (CID 60593026) is N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide?
The canonical SMILES for N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide is CCOc1cc(C(=O)N(CC)CC#N)cc(OCC)c1OCC.
What is the InChIKey of N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide?
The InChIKey is FOFFJCYQKPQIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-5-19(10-9-18)17(20)13-11-14(21-6-2)16(23-8-4)15(12-13)22-7-3/h11-12H,5-8,10H2,1-4H3.
What are the key properties of N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide?
N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide has a molecular weight of 320.39 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide is sourced from PubChem (CID 60593026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).