3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

C20H21Cl2N3O2 — CID 55717517

IUPAC3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C20H21Cl2N3O2/c1-24(2)8-9-25(13-15-6-4-14(12-23)5-7-15)20(26)16-10-17(21)19(27-3)18(22)11-16/h4-7,10-11H,8-9,13H2,1-3H3
InChIKeyCHYRLPCVGFRMDY-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.08
Rot. Bonds7

About 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide (PubChem CID 55717517) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
PubChem CID55717517
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C20H21Cl2N3O2/c1-24(2)8-9-25(13-15-6-4-14(12-23)5-7-15)20(26)16-10-17(21)19(27-3)18(22)11-16/h4-7,10-11H,8-9,13H2,1-3H3
InChIKeyCHYRLPCVGFRMDY-UHFFFAOYSA-N
XLogP4.08
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
CID 55717695
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-iodobenzamide
CID 55717328
methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
CID 60573978
4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 55717266
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55779819
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 167942565
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 51081068
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
4-cyano-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 121085063
3,5-dichloro-N-ethyl-N-(3-hydroxypropyl)-4-methoxybenzamide
CID 115771926
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55873860

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide (CID 55717517) is 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide?
The InChIKey is CHYRLPCVGFRMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-24(2)8-9-25(13-15-6-4-14(12-23)5-7-15)20(26)16-10-17(21)19(27-3)18(22)11-16/h4-7,10-11H,8-9,13H2,1-3H3.
What are the key properties of 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide?
3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide has a molecular weight of 406.31 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 55717517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).