N,N-bis(cyanomethyl)-4-ethoxybenzamide

C13H13N3O2 — CID 710517

IUPACN,N-bis(cyanomethyl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C13H13N3O2/c1-2-18-12-5-3-11(4-6-12)13(17)16(9-7-14)10-8-15/h3-6H,2,9-10H2,1H3
InChIKeyZYFLYIHIQLNHIF-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.57
Rot. Bonds5

About N,N-bis(cyanomethyl)-4-ethoxybenzamide

N,N-bis(cyanomethyl)-4-ethoxybenzamide (PubChem CID 710517) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-ethoxybenzamide
PubChem CID710517
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN,N-bis(cyanomethyl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C13H13N3O2/c1-2-18-12-5-3-11(4-6-12)13(17)16(9-7-14)10-8-15/h3-6H,2,9-10H2,1H3
InChIKeyZYFLYIHIQLNHIF-UHFFFAOYSA-N
XLogP1.57
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-bis(cyanomethyl)-4-ethoxybenzamide 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-benzyl-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911691
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
N-(2-chloroethyl)-4-ethoxy-N-ethylbenzamide
CID 63395634
N-(cyclopropylmethyl)-4-ethoxy-N-prop-2-ynylbenzamide
CID 113330071
N-(cyanomethyl)-N-cyclopropyl-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 51093375
N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
CID 60593026
1-N-(4-ethoxyphenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048413
2-cyano-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20991624
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide
CID 13292702
4-[(4-ethoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 17196180

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-ethoxybenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-ethoxybenzamide (CID 710517) is N,N-bis(cyanomethyl)-4-ethoxybenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-ethoxybenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-ethoxybenzamide is CCOc1ccc(C(=O)N(CC#N)CC#N)cc1.
What is the InChIKey of N,N-bis(cyanomethyl)-4-ethoxybenzamide?
The InChIKey is ZYFLYIHIQLNHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-18-12-5-3-11(4-6-12)13(17)16(9-7-14)10-8-15/h3-6H,2,9-10H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-4-ethoxybenzamide?
N,N-bis(cyanomethyl)-4-ethoxybenzamide has a molecular weight of 243.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-ethoxybenzamide is sourced from PubChem (CID 710517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).