N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide

C26H33N3O3 — CID 97007484

IUPACN-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](c2ccccc2C)[C@H]2CCC[C@H](C)C2)c1C
InChIInChI=1S/C26H33N3O3/c1-16-9-7-11-20(15-16)24(21-12-6-5-10-17(21)2)29-26(32)25(31)28-23-14-8-13-22(18(23)3)27-19(4)30/h5-6,8,10,12-14,16,20,24H,7,9,11,15H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)/t16-,20-,24-/m0/s1
InChIKeyWQRRTBKGNADZIP-YFBXQHAESA-N
MW435.57 g/mol
LogP4.88
Rot. Bonds5

About N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide

N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide (PubChem CID 97007484) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide
PubChem CID97007484
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC NameN-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](c2ccccc2C)[C@H]2CCC[C@H](C)C2)c1C
InChIInChI=1S/C26H33N3O3/c1-16-9-7-11-20(15-16)24(21-12-6-5-10-17(21)2)29-26(32)25(31)28-23-14-8-13-22(18(23)3)27-19(4)30/h5-6,8,10,12-14,16,20,24H,7,9,11,15H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)/t16-,20-,24-/m0/s1
InChIKeyWQRRTBKGNADZIP-YFBXQHAESA-N
XLogP4.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(R)-[(1S,3R)-3-methylcyclohexyl]-(2-methylphenyl)methyl]-N-(1-methyl-2-oxo-3-pyridinyl)oxamide
CID 100863761
N-(2-tert-butylpyrimidin-5-yl)-N'-[(R)-[(1R,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide
CID 97007489
2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]acetamide
CID 119323096
(2R)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide
CID 119323100
3-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide
CID 119323094
(2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride
CID 119323091
[(2-fluoro-3-methylphenyl)-(3-methylcyclohexyl)methyl]hydrazine
CID 105313617
[(2-bromo-3-methylphenyl)-(3-methylcyclohexyl)methyl]hydrazine
CID 107986073
1-(3-methylcyclohexyl)-3-(2-propan-2-ylphenyl)urea
CID 47032083
2-acetamido-2-cyclopentyl-N-(2-methylphenyl)acetamide
CID 47126825
3-methyl-N-[1-(2-methylphenyl)ethyl]cyclohexan-1-amine
CID 43081561
[(3-ethylcyclohexyl)-(2-methylphenyl)methyl]hydrazine
CID 105200437

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide?
The IUPAC name of N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide (CID 97007484) is N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide.
What is the SMILES notation for N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide?
The canonical SMILES for N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide is CC(=O)Nc1cccc(NC(=O)C(=O)N[C@H](c2ccccc2C)[C@H]2CCC[C@H](C)C2)c1C.
What is the InChIKey of N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide?
The InChIKey is WQRRTBKGNADZIP-YFBXQHAESA-N. The full InChI is InChI=1S/C26H33N3O3/c1-16-9-7-11-20(15-16)24(21-12-6-5-10-17(21)2)29-26(32)25(31)28-23-14-8-13-22(18(23)3)27-19(4)30/h5-6,8,10,12-14,16,20,24H,7,9,11,15H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)/t16-,20-,24-/m0/s1.
What are the key properties of N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide?
N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide has a molecular weight of 435.57 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2-methylphenyl)-N'-[(S)-[(1S,3S)-3-methylcyclohexyl]-(2-methylphenyl)methyl]oxamide is sourced from PubChem (CID 97007484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).