N,N-bis(2-cyanoethyl)-3-methoxybenzamide

C14H15N3O2 — CID 4626859

IUPACN,N-bis(2-cyanoethyl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C14H15N3O2/c1-19-13-6-2-5-12(11-13)14(18)17(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3
InChIKeyRXGHEXIYCGAVRG-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.96
Rot. Bonds6

About N,N-bis(2-cyanoethyl)-3-methoxybenzamide

N,N-bis(2-cyanoethyl)-3-methoxybenzamide (PubChem CID 4626859) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-3-methoxybenzamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-3-methoxybenzamide
PubChem CID4626859
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN,N-bis(2-cyanoethyl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C14H15N3O2/c1-19-13-6-2-5-12(11-13)14(18)17(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3
InChIKeyRXGHEXIYCGAVRG-UHFFFAOYSA-N
XLogP1.96
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N,N-dipropylbenzamide
CID 669439
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
N,N-bis(2-cyanoethyl)-2-(3-methoxyphenyl)acetamide
CID 51185583
methyl 2-[(3-methoxybenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952792
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
N-(2-bromoethyl)-N-ethyl-3-methoxybenzamide
CID 80659973
3-butoxy-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790506
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
N,N-dihydroxy-3-methoxybenzamide
CID 91426750
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
CID 63286904
N-[2-[2-cyanoethyl(methyl)sulfamoyl]ethyl]-3-methoxybenzamide
CID 7617970
N-benzyl-N-(2-cyanoethyl)-3-phenylmethoxybenzamide
CID 43911798

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-3-methoxybenzamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-3-methoxybenzamide (CID 4626859) is N,N-bis(2-cyanoethyl)-3-methoxybenzamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-3-methoxybenzamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-3-methoxybenzamide is COc1cccc(C(=O)N(CCC#N)CCC#N)c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-3-methoxybenzamide?
The InChIKey is RXGHEXIYCGAVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-19-13-6-2-5-12(11-13)14(18)17(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-3-methoxybenzamide?
N,N-bis(2-cyanoethyl)-3-methoxybenzamide has a molecular weight of 257.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-3-methoxybenzamide is sourced from PubChem (CID 4626859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).