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

C25H27N3O3 — CID 123243417

IUPACN-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide
SMILESCc1cc(CC(N=O)[C@H](c2ccc(C(=O)NCCO)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C25H27N3O3/c1-17-5-3-4-6-22(17)24(23(28-31)16-19-11-12-26-18(2)15-19)20-7-9-21(10-8-20)25(30)27-13-14-29/h3-12,15,23-24,29H,13-14,16H2,1-2H3,(H,27,30)/t23?,24-/m1/s1
InChIKeyIKIOFZNNVYZNRA-XMMISQBUSA-N
MW417.51 g/mol
LogP3.93
Rot. Bonds9

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

N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide (PubChem CID 123243417) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide
PubChem CID123243417
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide
SMILESCc1cc(CC(N=O)[C@H](c2ccc(C(=O)NCCO)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C25H27N3O3/c1-17-5-3-4-6-22(17)24(23(28-31)16-19-11-12-26-18(2)15-19)20-7-9-21(10-8-20)25(30)27-13-14-29/h3-12,15,23-24,29H,13-14,16H2,1-2H3,(H,27,30)/t23?,24-/m1/s1
InChIKeyIKIOFZNNVYZNRA-XMMISQBUSA-N
XLogP3.93
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide
CID 154041480
N-(2-hydroxyethyl)-2-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]acetamide
CID 123850185
4-[[4-[(1R,2E)-2-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 87096437
4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine
CID 123353901
4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 123710048
4-butan-2-yl-N-(2-hydroxyethyl)benzamide
CID 18724737
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridine-4-carboxamide
CID 107861142
N-(2-hydroxyethyl)-4-[3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]-N-methylbenzamide
CID 173039080
3-(2-methylphenyl)-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 90094238
2-methyl-4-[(3R)-3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propyl]pyridine
CID 66666797
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
3-hydroxy-N-(2-hydroxyethyl)-4-methylbenzamide
CID 43416195

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide (CID 123243417) is N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide is Cc1cc(CC(N=O)[C@H](c2ccc(C(=O)NCCO)cc2)c2ccccc2C)ccn1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide?
The InChIKey is IKIOFZNNVYZNRA-XMMISQBUSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-5-3-4-6-22(17)24(23(28-31)16-19-11-12-26-18(2)15-19)20-7-9-21(10-8-20)25(30)27-13-14-29/h3-12,15,23-24,29H,13-14,16H2,1-2H3,(H,27,30)/t23?,24-/m1/s1.
What are the key properties of N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide?
N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-2-nitrosopropyl]benzamide is sourced from PubChem (CID 123243417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).