3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane

C20H22Cl2N2O3 — CID 69438481

IUPAC3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane
SMILESCOc1cccc(NC(=O)c2ccc(OCC(C)C)c(C#N)c2)c1.ClCCl
InChIInChI=1S/C19H20N2O3.CH2Cl2/c1-13(2)12-24-18-8-7-14(9-15(18)11-20)19(22)21-16-5-4-6-17(10-16)23-3;2-1-3/h4-10,13H,12H2,1-3H3,(H,21,22);1H2
InChIKeyLREBCBSCRVOTIB-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.28
Rot. Bonds6

About 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane

3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane (PubChem CID 69438481) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane.

Molecular Properties

Compound Name3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane
PubChem CID69438481
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane
SMILESCOc1cccc(NC(=O)c2ccc(OCC(C)C)c(C#N)c2)c1.ClCCl
InChIInChI=1S/C19H20N2O3.CH2Cl2/c1-13(2)12-24-18-8-7-14(9-15(18)11-20)19(22)21-16-5-4-6-17(10-16)23-3;2-1-3/h4-10,13H,12H2,1-3H3,(H,21,22);1H2
InChIKeyLREBCBSCRVOTIB-UHFFFAOYSA-N
XLogP5.28
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methoxy-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079543
N-(3,5-dimethoxyphenyl)-3-ethoxy-4-(2-methylpropoxy)benzamide
CID 9096664
4-(2-methylpropoxy)-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079614
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
3-methoxy-N-[3-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 1218490
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194627
1-N-(3-cyanophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057633
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
3-N-(2-cyanophenyl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057632
3-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17140377

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane?
The IUPAC name of 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane (CID 69438481) is 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane.
What is the SMILES notation for 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane?
The canonical SMILES for 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane is COc1cccc(NC(=O)c2ccc(OCC(C)C)c(C#N)c2)c1.ClCCl.
What is the InChIKey of 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane?
The InChIKey is LREBCBSCRVOTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3.CH2Cl2/c1-13(2)12-24-18-8-7-14(9-15(18)11-20)19(22)21-16-5-4-6-17(10-16)23-3;2-1-3/h4-10,13H,12H2,1-3H3,(H,21,22);1H2.
What are the key properties of 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane?
3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane has a molecular weight of 409.31 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-methoxyphenyl)-4-(2-methylpropoxy)benzamide;dichloromethane is sourced from PubChem (CID 69438481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).