[[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate

C18H19N5O4 — CID 87434462

IUPAC[[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate
SMILESCOc1cccc(OC)c1C/N=C(\NOC(C)=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C18H19N5O4/c1-12(24)27-23-18(22-17-8-7-13(9-19)10-20-17)21-11-14-15(25-2)5-4-6-16(14)26-3/h4-8,10H,11H2,1-3H3,(H2,20,21,22,23)
InChIKeyLBIUFNYPTZWKJZ-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.01
Rot. Bonds5

About [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate

[[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate (PubChem CID 87434462) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate.

Molecular Properties

Compound Name[[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate
PubChem CID87434462
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name[[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate
SMILESCOc1cccc(OC)c1C/N=C(\NOC(C)=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C18H19N5O4/c1-12(24)27-23-18(22-17-8-7-13(9-19)10-20-17)21-11-14-15(25-2)5-4-6-16(14)26-3/h4-8,10H,11H2,1-3H3,(H2,20,21,22,23)
InChIKeyLBIUFNYPTZWKJZ-UHFFFAOYSA-N
XLogP2.01
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-cyano-2-pyridinyl)-2,6-dimethoxybenzamide
CID 62354736
1-(5-cyano-2-pyridinyl)-3-(3-methoxyphenyl)urea
CID 62353543
2-[(2,6-dimethoxyphenyl)methyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]guanidine
CID 67532325
N-[5-(4-cyanoanilino)-2-pyridinyl]-2,6-dimethoxybenzamide
CID 113037270
N-(5-cyano-2-pyridinyl)-3-methoxypyridine-4-carboxamide
CID 105063451
[[N-[4-(4-fluorophenyl)-2-pyridinyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino] acetate
CID 118971151
N-(5-cyano-2-pyridinyl)-2-phenylacetamide
CID 62355347
2-chloro-N-(5-cyano-2-pyridinyl)acetamide
CID 44574293
N-(5-cyano-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 62353143
N-[5-(3-cyanoanilino)-2-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113037183
3-(5-cyano-2-pyridinyl)-1,1-dimethylurea
CID 79153512
N-(5-cyano-2-pyridinyl)-4-methylpentanamide
CID 55209976

Frequently Asked Questions

What is the IUPAC name of [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate?
The IUPAC name of [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate (CID 87434462) is [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate.
What is the SMILES notation for [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate?
The canonical SMILES for [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate is COc1cccc(OC)c1C/N=C(\NOC(C)=O)Nc1ccc(C#N)cn1.
What is the InChIKey of [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate?
The InChIKey is LBIUFNYPTZWKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-12(24)27-23-18(22-17-8-7-13(9-19)10-20-17)21-11-14-15(25-2)5-4-6-16(14)26-3/h4-8,10H,11H2,1-3H3,(H2,20,21,22,23).
What are the key properties of [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate?
[[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate has a molecular weight of 369.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(5-cyano-2-pyridinyl)-N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino] acetate is sourced from PubChem (CID 87434462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).