methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate

C18H21N3O3 — CID 35745836

IUPACmethyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)nc1
InChIInChI=1S/C18H21N3O3/c1-20(2)15-8-5-13(6-9-15)12-21(3)17(22)16-10-7-14(11-19-16)18(23)24-4/h5-11H,12H2,1-4H3
InChIKeyXAAAFWKXCNOJBR-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.21
Rot. Bonds5

About methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate

methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate (PubChem CID 35745836) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate
PubChem CID35745836
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)nc1
InChIInChI=1S/C18H21N3O3/c1-20(2)15-8-5-13(6-9-15)12-21(3)17(22)16-10-7-14(11-19-16)18(23)24-4/h5-11H,12H2,1-4H3
InChIKeyXAAAFWKXCNOJBR-UHFFFAOYSA-N
XLogP2.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334
methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
CID 32812277
6-[benzyl(methyl)carbamoyl]pyridine-3-carboxylic acid
CID 43427191
methyl 6-[(5-chloro-2-methoxyphenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
CID 32762970
5-amino-N-[(4-carbamoylphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 81310441
methyl 6-[(4-cyanophenyl)methyl-propylcarbamoyl]pyridine-3-carboxylate
CID 134023429
5-amino-N-[(4-ethylphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 81317186
methyl 6-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]carbamoyl]pyridine-3-carboxylate
CID 60573978
5-cyano-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 63718577
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
5-amino-N-[(4-fluorophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 81316642
5-N-benzyl-5-N-methylpyridine-2,5-dicarboxamide
CID 47460377

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate (CID 35745836) is methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)nc1.
What is the InChIKey of methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate?
The InChIKey is XAAAFWKXCNOJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-20(2)15-8-5-13(6-9-15)12-21(3)17(22)16-10-7-14(11-19-16)18(23)24-4/h5-11H,12H2,1-4H3.
What are the key properties of methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate?
methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 35745836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).