N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide

C25H27N3O3 — CID 154041480

IUPACN-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide
SMILESCc1cc(C(C[C@H](c2ccc(C(=O)NCCO)cc2)c2ccccc2C)=NO)ccn1
InChIInChI=1S/C25H27N3O3/c1-17-5-3-4-6-22(17)23(16-24(28-31)21-11-12-26-18(2)15-21)19-7-9-20(10-8-19)25(30)27-13-14-29/h3-12,15,23,29,31H,13-14,16H2,1-2H3,(H,27,30)/t23-/m1/s1
InChIKeyAPDJURLOMIGCKA-HSZRJFAPSA-N
MW417.51 g/mol
LogP3.82
Rot. Bonds8

About N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide

N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide (PubChem CID 154041480) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide
PubChem CID154041480
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide
SMILESCc1cc(C(C[C@H](c2ccc(C(=O)NCCO)cc2)c2ccccc2C)=NO)ccn1
InChIInChI=1S/C25H27N3O3/c1-17-5-3-4-6-22(17)23(16-24(28-31)21-11-12-26-18(2)15-21)19-7-9-20(10-8-19)25(30)27-13-14-29/h3-12,15,23,29,31H,13-14,16H2,1-2H3,(H,27,30)/t23-/m1/s1
InChIKeyAPDJURLOMIGCKA-HSZRJFAPSA-N
XLogP3.82
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-4-[3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]-N-methylbenzamide
CID 173039080
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 173006363
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
CID 173039146
N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide
CID 123243417
2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid
CID 173006360
[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate
CID 136622810
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate
CID 173039163
4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 152775617

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide (CID 154041480) is N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide is Cc1cc(C(C[C@H](c2ccc(C(=O)NCCO)cc2)c2ccccc2C)=NO)ccn1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide?
The InChIKey is APDJURLOMIGCKA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-5-3-4-6-22(17)23(16-24(28-31)21-11-12-26-18(2)15-21)19-7-9-20(10-8-19)25(30)27-13-14-29/h3-12,15,23,29,31H,13-14,16H2,1-2H3,(H,27,30)/t23-/m1/s1.
What are the key properties of N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide?
N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide is sourced from PubChem (CID 154041480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).