methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate

C23H19ClN4O2 — CID 58055885

IUPACmethyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
SMILESCO/C(N)=N\C(c1ccc(Cl)cc1)c1cccc(CC(=O)c2ccc(C#N)cn2)c1
InChIInChI=1S/C23H19ClN4O2/c1-30-23(26)28-22(17-6-8-19(24)9-7-17)18-4-2-3-15(11-18)12-21(29)20-10-5-16(13-25)14-27-20/h2-11,14,22H,12H2,1H3,(H2,26,28)
InChIKeyLCVBRZXIFJJFGG-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.08
Rot. Bonds6

About methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate

methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate (PubChem CID 58055885) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
PubChem CID58055885
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Namemethyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
SMILESCO/C(N)=N\C(c1ccc(Cl)cc1)c1cccc(CC(=O)c2ccc(C#N)cn2)c1
InChIInChI=1S/C23H19ClN4O2/c1-30-23(26)28-22(17-6-8-19(24)9-7-17)18-4-2-3-15(11-18)12-21(29)20-10-5-16(13-25)14-27-20/h2-11,14,22H,12H2,1H3,(H2,26,28)
InChIKeyLCVBRZXIFJJFGG-UHFFFAOYSA-N
XLogP4.08
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.08
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'-[1-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58055966
5-cyano-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63717646
(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide
CID 160607226
methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58056010
N-(4-chlorophenyl)-5-cyanopyridine-2-carboxamide
CID 63716705
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
5-cyano-N-(2-propan-2-yloxyethyl)pyridine-2-carboxamide
CID 104578528
6-[2-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160722788
methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58056040
5-cyano-N-(3-hydroxy-4-methoxybutyl)pyridine-2-carboxamide
CID 103877415
5-cyano-N-(2-methylpropoxy)pyridine-2-carboxamide
CID 103829397

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate?
The IUPAC name of methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate (CID 58055885) is methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate.
What is the SMILES notation for methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate?
The canonical SMILES for methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate is CO/C(N)=N\C(c1ccc(Cl)cc1)c1cccc(CC(=O)c2ccc(C#N)cn2)c1.
What is the InChIKey of methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate?
The InChIKey is LCVBRZXIFJJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-30-23(26)28-22(17-6-8-19(24)9-7-17)18-4-2-3-15(11-18)12-21(29)20-10-5-16(13-25)14-27-20/h2-11,14,22H,12H2,1H3,(H2,26,28).
What are the key properties of methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate?
methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate has a molecular weight of 418.88 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate is sourced from PubChem (CID 58055885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).