3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide

C15H16ClN3O3 — CID 78805821

IUPAC3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)N(CC#N)CC#N)cc1OC
InChIInChI=1S/C15H16ClN3O3/c1-3-8-22-14-12(16)9-11(10-13(14)21-2)15(20)19(6-4-17)7-5-18/h9-10H,3,6-8H2,1-2H3
InChIKeyDVQORXIHVCIXMT-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.63
Rot. Bonds7

About 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide

3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide (PubChem CID 78805821) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide.

Molecular Properties

Compound Name3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide
PubChem CID78805821
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)N(CC#N)CC#N)cc1OC
InChIInChI=1S/C15H16ClN3O3/c1-3-8-22-14-12(16)9-11(10-13(14)21-2)15(20)19(6-4-17)7-5-18/h9-10H,3,6-8H2,1-2H3
InChIKeyDVQORXIHVCIXMT-UHFFFAOYSA-N
XLogP2.63
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide?
The IUPAC name of 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide (CID 78805821) is 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide.
What is the SMILES notation for 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide?
The canonical SMILES for 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)N(CC#N)CC#N)cc1OC.
What is the InChIKey of 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide?
The InChIKey is DVQORXIHVCIXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-8-22-14-12(16)9-11(10-13(14)21-2)15(20)19(6-4-17)7-5-18/h9-10H,3,6-8H2,1-2H3.
What are the key properties of 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide?
3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide has a molecular weight of 321.76 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide is sourced from PubChem (CID 78805821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).