N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide

C13H13N3O3 — CID 669334

IUPACN,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CC#N)CC#N)cc1OC
InChIInChI=1S/C13H13N3O3/c1-18-11-4-3-10(9-12(11)19-2)13(17)16(7-5-14)8-6-15/h3-4,9H,7-8H2,1-2H3
InChIKeyGZUJYYKDHAQDKU-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.19
Rot. Bonds5

About N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide

N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide (PubChem CID 669334) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
PubChem CID669334
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CC#N)CC#N)cc1OC
InChIInChI=1S/C13H13N3O3/c1-18-11-4-3-10(9-12(11)19-2)13(17)16(7-5-14)8-6-15/h3-4,9H,7-8H2,1-2H3
InChIKeyGZUJYYKDHAQDKU-UHFFFAOYSA-N
XLogP1.19
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.19
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

1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
N,N-bis(cyanomethyl)-4-ethoxybenzamide
CID 710517
4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
CID 113296051
N-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-N-propylacetamide
CID 61381684
N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 108537248
N-(3-aminopropyl)-N-ethyl-3,4-dimethoxybenzamide
CID 43319202
N-(2-amino-2-oxoethyl)-3,4-dimethoxy-N-methylbenzamide
CID 47210225
4-chloro-N,N-bis(cyanomethyl)benzamide
CID 728640
N-ethyl-3,4-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6470450
3,4-dimethoxy-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51094556
2-[(3,4-dimethoxybenzoyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197682

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide (CID 669334) is N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(CC#N)CC#N)cc1OC.
What is the InChIKey of N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide?
The InChIKey is GZUJYYKDHAQDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-18-11-4-3-10(9-12(11)19-2)13(17)16(7-5-14)8-6-15/h3-4,9H,7-8H2,1-2H3.
What are the key properties of N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide?
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide has a molecular weight of 259.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 669334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).