4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

C21H27N5O — CID 137046283

IUPAC4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C21H27N5O/c1-26-12-14-7-8-17(11-15(14)13-26)25-20(22)19-18(9-10-23-21(19)27)24-16-5-3-2-4-6-16/h7-11,16H,2-6,12-13H2,1H3,(H2,22,25)(H2,23,24,27)
InChIKeyUWOMGQBETGCCGW-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.10
Rot. Bonds4

About 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137046283) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137046283
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C21H27N5O/c1-26-12-14-7-8-17(11-15(14)13-26)25-20(22)19-18(9-10-23-21(19)27)24-16-5-3-2-4-6-16/h7-11,16H,2-6,12-13H2,1H3,(H2,22,25)(H2,23,24,27)
InChIKeyUWOMGQBETGCCGW-UHFFFAOYSA-N
XLogP3.10
TPSA86.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[[(4S)-4-[(3S)-3,4-dimethylpyrrolidin-1-yl]-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176805
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015
4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282046
4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282049
4-(cyclohexylamino)-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282074
4-(cyclohexylamino)-2-oxo-N'-[3-[(1S)-2,2,2-trifluoro-1-(sulfanylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282093

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137046283) is 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is CN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1.
What is the InChIKey of 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is UWOMGQBETGCCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-26-12-14-7-8-17(11-15(14)13-26)25-20(22)19-18(9-10-23-21(19)27)24-16-5-3-2-4-6-16/h7-11,16H,2-6,12-13H2,1H3,(H2,22,25)(H2,23,24,27).
What are the key properties of 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 365.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137046283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).