[5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone

C22H24FN3O2 — CID 156717440

IUPAC[5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone
SMILESC/N=C(/C1=C(N)CN(C(=O)c2c(C)cccc2O)CC1)c1cc(C)cc(F)c1
InChIInChI=1S/C22H24FN3O2/c1-13-9-15(11-16(23)10-13)21(25-3)17-7-8-26(12-18(17)24)22(28)20-14(2)5-4-6-19(20)27/h4-6,9-11,27H,7-8,12,24H2,1-3H3/b25-21+
InChIKeyJGMCGASCMISYSM-NJNXFGOHSA-N
MW381.45 g/mol
LogP3.33
Rot. Bonds3

About [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone

[5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone (PubChem CID 156717440) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone
PubChem CID156717440
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name[5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone
SMILESC/N=C(/C1=C(N)CN(C(=O)c2c(C)cccc2O)CC1)c1cc(C)cc(F)c1
InChIInChI=1S/C22H24FN3O2/c1-13-9-15(11-16(23)10-13)21(25-3)17-7-8-26(12-18(17)24)22(28)20-14(2)5-4-6-19(20)27/h4-6,9-11,27H,7-8,12,24H2,1-3H3/b25-21+
InChIKeyJGMCGASCMISYSM-NJNXFGOHSA-N
XLogP3.33
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,8-dimethylimidazo[1,2-b]pyridazin-3-yl)methanone
CID 146515522
[5-amino-4-[N-methyl-C-(3,4,5-trifluorophenyl)carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(6-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)methanone
CID 146515608
[5-amino-4-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-1-yl]-(4-chloro-1H-indol-3-yl)methanone
CID 146515549
(2-hydroxy-6-methylphenyl)-morpholin-4-ylmethanone
CID 162422305
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 33014024
N-(2-carbamothioyl-3-methylphenyl)-3-fluoro-5-methylbenzamide
CID 107805792
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
CID 110678059
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
4-(2-fluoro-6-hydroxybenzoyl)-1-methylpiperazin-2-one
CID 104917774
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
CID 114523295
(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666922

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone?
The IUPAC name of [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone (CID 156717440) is [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone.
What is the SMILES notation for [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone?
The canonical SMILES for [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone is C/N=C(/C1=C(N)CN(C(=O)c2c(C)cccc2O)CC1)c1cc(C)cc(F)c1.
What is the InChIKey of [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone?
The InChIKey is JGMCGASCMISYSM-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-13-9-15(11-16(23)10-13)21(25-3)17-7-8-26(12-18(17)24)22(28)20-14(2)5-4-6-19(20)27/h4-6,9-11,27H,7-8,12,24H2,1-3H3/b25-21+.
What are the key properties of [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone?
[5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone has a molecular weight of 381.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[C-(3-fluoro-5-methylphenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxy-6-methylphenyl)methanone is sourced from PubChem (CID 156717440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).