2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide

C17H19N5O3 — CID 69343124

IUPAC2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(Cc2ncc(C)cc2C(N)=O)c(OCC(N)=O)c1
InChIInChI=1S/C17H19N5O3/c1-9-4-12(17(21)24)13(22-7-9)5-10-2-3-11(16(19)20)6-14(10)25-8-15(18)23/h2-4,6-7H,5,8H2,1H3,(H2,18,23)(H3,19,20)(H2,21,24)
InChIKeyXMDLDGDETXSOIT-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.23
Rot. Bonds7

About 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide

2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide (PubChem CID 69343124) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide
PubChem CID69343124
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(Cc2ncc(C)cc2C(N)=O)c(OCC(N)=O)c1
InChIInChI=1S/C17H19N5O3/c1-9-4-12(17(21)24)13(22-7-9)5-10-2-3-11(16(19)20)6-14(10)25-8-15(18)23/h2-4,6-7H,5,8H2,1H3,(H2,18,23)(H3,19,20)(H2,21,24)
InChIKeyXMDLDGDETXSOIT-UHFFFAOYSA-N
XLogP0.23
TPSA158.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
2-[2-(2-amino-2-oxoethoxy)-5-methylphenyl]benzamide
CID 72860190
3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 114484173
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide
CID 157208014
4-[(2,5-dimethylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483679
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide
CID 11691882
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
CID 162306640
5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
CID 68644431
4-(2-amino-2-oxoethoxy)-3-methoxybenzamide
CID 47120011

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide (CID 69343124) is 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide is [H]/N=C(\N)c1ccc(Cc2ncc(C)cc2C(N)=O)c(OCC(N)=O)c1.
What is the InChIKey of 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide?
The InChIKey is XMDLDGDETXSOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-9-4-12(17(21)24)13(22-7-9)5-10-2-3-11(16(19)20)6-14(10)25-8-15(18)23/h2-4,6-7H,5,8H2,1H3,(H2,18,23)(H3,19,20)(H2,21,24).
What are the key properties of 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide?
2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 69343124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).