methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate

C16H17N3O3 — CID 133313787

IUPACmethyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2ccnc(C(N)=O)c2)cc1
InChIInChI=1S/C16H17N3O3/c1-19(13-7-8-18-14(9-13)15(17)20)10-11-3-5-12(6-4-11)16(21)22-2/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyKOGHCNAWVGVCAE-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.60
Rot. Bonds5

About methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate

methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate (PubChem CID 133313787) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate
PubChem CID133313787
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2ccnc(C(N)=O)c2)cc1
InChIInChI=1S/C16H17N3O3/c1-19(13-7-8-18-14(9-13)15(17)20)10-11-3-5-12(6-4-11)16(21)22-2/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyKOGHCNAWVGVCAE-UHFFFAOYSA-N
XLogP1.60
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-carbamoyl-4-pyridinyl)-methylamino]acetate
CID 62006417
4-[methyl(pyridin-2-ylmethyl)amino]pyridine-2-carboxamide
CID 171327108
4-[(4-aminophenyl)methyl-methylamino]-N-ethylpyridine-2-carboxamide
CID 60877624
4-[(2-bromophenyl)methyl-methylamino]pyridine-2-carboxamide
CID 133313281
2-[(2-methoxycarbonyl-4-pyridinyl)-methylamino]acetic acid
CID 66290685
4-[butyl(methyl)amino]pyridine-2-carboxamide
CID 133313214
4-[methyl(2-phenylethyl)amino]pyridine-2-carboxamide
CID 75509679
4-[benzyl(methyl)amino]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 109205672
methyl 4-[(5-amino-2-chlorophenyl)methyl-methylamino]pyridine-2-carboxylate
CID 66287522
N-benzyl-4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]pyridine-2-carboxamide
CID 75463659
4-[3-(aminomethyl)-N-methylanilino]pyridine-2-carboxamide
CID 62970299
4-[benzyl(methyl)amino]-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109211014

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate (CID 133313787) is methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)c2ccnc(C(N)=O)c2)cc1.
What is the InChIKey of methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate?
The InChIKey is KOGHCNAWVGVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-19(13-7-8-18-14(9-13)15(17)20)10-11-3-5-12(6-4-11)16(21)22-2/h3-9H,10H2,1-2H3,(H2,17,20).
What are the key properties of methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate?
methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate has a molecular weight of 299.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 133313787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).