methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate

C17H16N4O2 — CID 58056010

IUPACmethyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
SMILES[C-]#[N+]c1ccc(C(=O)Cc2cccc(C/N=C(/N)OC)c2)nc1
InChIInChI=1S/C17H16N4O2/c1-19-14-6-7-15(20-11-14)16(22)9-12-4-3-5-13(8-12)10-21-17(18)23-2/h3-8,11H,9-10H2,2H3,(H2,18,21)
InChIKeyQKHYVHKQWMYKQN-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.52
Rot. Bonds5

About methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate

methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate (PubChem CID 58056010) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
PubChem CID58056010
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Namemethyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
SMILES[C-]#[N+]c1ccc(C(=O)Cc2cccc(C/N=C(/N)OC)c2)nc1
InChIInChI=1S/C17H16N4O2/c1-19-14-6-7-15(20-11-14)16(22)9-12-4-3-5-13(8-12)10-21-17(18)23-2/h3-8,11H,9-10H2,2H3,(H2,18,21)
InChIKeyQKHYVHKQWMYKQN-UHFFFAOYSA-N
XLogP2.52
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate with MolForge

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Related Compounds

2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone
CID 161183524
methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58055966
methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58055885
methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58056040
2-(3-methylphenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105079337
methyl N'-[7-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]-2-methylnaphthalen-1-yl]carbamimidate
CID 58056053
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone
CID 58448942
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58448651
2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448560
methyl 2-(3-propylphenyl)acetate
CID 89333992

Frequently Asked Questions

What is the IUPAC name of methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate?
The IUPAC name of methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate (CID 58056010) is methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate.
What is the SMILES notation for methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate?
The canonical SMILES for methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate is [C-]#[N+]c1ccc(C(=O)Cc2cccc(C/N=C(/N)OC)c2)nc1.
What is the InChIKey of methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate?
The InChIKey is QKHYVHKQWMYKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-19-14-6-7-15(20-11-14)16(22)9-12-4-3-5-13(8-12)10-21-17(18)23-2/h3-8,11H,9-10H2,2H3,(H2,18,21).
What are the key properties of methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate?
methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate has a molecular weight of 308.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate is sourced from PubChem (CID 58056010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).