methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate

C20H22N4O3 — CID 60573978

IUPACmethyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)nc1
InChIInChI=1S/C20H22N4O3/c1-23(2)10-11-24(14-16-6-4-15(12-21)5-7-16)19(25)18-9-8-17(13-22-18)20(26)27-3/h4-9,13H,10-11,14H2,1-3H3
InChIKeyVJVSGYBXABKLBG-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.94
Rot. Bonds7

About methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 60573978) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
PubChem CID60573978
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)nc1
InChIInChI=1S/C20H22N4O3/c1-23(2)10-11-24(14-16-6-4-15(12-21)5-7-16)19(25)18-9-8-17(13-22-18)20(26)27-3/h4-9,13H,10-11,14H2,1-3H3
InChIKeyVJVSGYBXABKLBG-UHFFFAOYSA-N
XLogP1.94
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[(4-cyanophenyl)methyl-propylcarbamoyl]pyridine-3-carboxylate
CID 134023429
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 167942565
2-[(5-cyanopyridine-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423977
N-[(4-cyanophenyl)methyl]-4-(difluoromethoxy)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
CID 55717695
3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 55717517
methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate
CID 35745836
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-iodobenzamide
CID 55717328
5-cyano-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 63718577
methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
CID 63717102
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
4-cyano-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 121085063
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-7-carboxamide
CID 60573923

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate (CID 60573978) is methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)nc1.
What is the InChIKey of methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is VJVSGYBXABKLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-23(2)10-11-24(14-16-6-4-15(12-21)5-7-16)19(25)18-9-8-17(13-22-18)20(26)27-3/h4-9,13H,10-11,14H2,1-3H3.
What are the key properties of methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 60573978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).