methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate

C18H18N4O2 — CID 58055966

IUPACmethyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate
SMILESCO/C(N)=N\C(C)c1cccc(CC(=O)c2ccc(C#N)cn2)c1
InChIInChI=1S/C18H18N4O2/c1-12(22-18(20)24-2)15-5-3-4-13(8-15)9-17(23)16-7-6-14(10-19)11-21-16/h3-8,11-12H,9H2,1-2H3,(H2,20,22)
InChIKeyHIASTELRZPVGDZ-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.40
Rot. Bonds5

About methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate

methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate (PubChem CID 58055966) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate
PubChem CID58055966
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Namemethyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate
SMILESCO/C(N)=N\C(C)c1cccc(CC(=O)c2ccc(C#N)cn2)c1
InChIInChI=1S/C18H18N4O2/c1-12(22-18(20)24-2)15-5-3-4-13(8-15)9-17(23)16-7-6-14(10-19)11-21-16/h3-8,11-12H,9H2,1-2H3,(H2,20,22)
InChIKeyHIASTELRZPVGDZ-UHFFFAOYSA-N
XLogP2.40
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58055885
methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58056010
5-cyano-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63717646
methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58056040
5-cyano-N-(2-methylpropoxy)pyridine-2-carboxamide
CID 103829397
5-cyano-N-(2-propan-2-yloxyethyl)pyridine-2-carboxamide
CID 104578528
5-cyano-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 63718583
6-(2-bromoacetyl)pyridine-3-carbonitrile
CID 58497180
N-(3-carbamoyl-2-methylpentan-3-yl)-5-cyanopyridine-2-carboxamide
CID 86786687
N-(3-aminophenyl)-5-cyanopyridine-2-carboxamide
CID 63725037
5-cyano-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide
CID 97001134
5-cyano-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyridine-2-carboxamide
CID 97001137

Frequently Asked Questions

What is the IUPAC name of methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate?
The IUPAC name of methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate (CID 58055966) is methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate.
What is the SMILES notation for methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate?
The canonical SMILES for methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate is CO/C(N)=N\C(C)c1cccc(CC(=O)c2ccc(C#N)cn2)c1.
What is the InChIKey of methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate?
The InChIKey is HIASTELRZPVGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12(22-18(20)24-2)15-5-3-4-13(8-15)9-17(23)16-7-6-14(10-19)11-21-16/h3-8,11-12H,9H2,1-2H3,(H2,20,22).
What are the key properties of methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate?
methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate has a molecular weight of 322.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate is sourced from PubChem (CID 58055966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).