N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide

C21H23F2N3O3 — CID 55717695

IUPACN-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)ccc1OC(F)F
InChIInChI=1S/C21H23F2N3O3/c1-25(2)10-11-26(14-16-6-4-15(13-24)5-7-16)20(27)17-8-9-18(29-21(22)23)19(12-17)28-3/h4-9,12,21H,10-11,14H2,1-3H3
InChIKeyVNHLSKSMHSVTNJ-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.37
Rot. Bonds9

About N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide

N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide (PubChem CID 55717695) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
PubChem CID55717695
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC NameN-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)ccc1OC(F)F
InChIInChI=1S/C21H23F2N3O3/c1-25(2)10-11-26(14-16-6-4-15(13-24)5-7-16)20(27)17-8-9-18(29-21(22)23)19(12-17)28-3/h4-9,12,21H,10-11,14H2,1-3H3
InChIKeyVNHLSKSMHSVTNJ-UHFFFAOYSA-N
XLogP3.37
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 55717517
3-(difluoromethoxy)-N-ethyl-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 55761516
N-[(4-chlorophenyl)methyl]-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide
CID 55328783
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
N'-[2-(4-cyanophenoxy)acetyl]-4-(difluoromethoxy)-3-methoxybenzohydrazide
CID 7978485
2-[[4-(difluoromethoxy)-3-methoxybenzoyl]-propylamino]acetic acid
CID 119204959
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55779819
N-cyclopropyl-4-(difluoromethoxy)-3-methoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 33349377
2-(4-acetyl-2-methoxyphenoxy)-N-[(4-cyanophenyl)methyl]-N-propylacetamide
CID 55593558
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 167942565
N-[4-(diethylcarbamoyl)phenyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 8503672

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide (CID 55717695) is N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide is COc1cc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)ccc1OC(F)F.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide?
The InChIKey is VNHLSKSMHSVTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-25(2)10-11-26(14-16-6-4-15(13-24)5-7-16)20(27)17-8-9-18(29-21(22)23)19(12-17)28-3/h4-9,12,21H,10-11,14H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide?
N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide has a molecular weight of 403.43 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide is sourced from PubChem (CID 55717695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).