N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide

C13H18N2O3 — CID 162387640

IUPACN'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide
SMILESCc1ccc(CCNC(=O)CCC(=O)NO)cc1
InChIInChI=1S/C13H18N2O3/c1-10-2-4-11(5-3-10)8-9-14-12(16)6-7-13(17)15-18/h2-5,18H,6-9H2,1H3,(H,14,16)(H,15,17)
InChIKeyYECBRFMNKPQZAJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.94
Rot. Bonds6

About N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide

N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide (PubChem CID 162387640) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide
PubChem CID162387640
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide
SMILESCc1ccc(CCNC(=O)CCC(=O)NO)cc1
InChIInChI=1S/C13H18N2O3/c1-10-2-4-11(5-3-10)8-9-14-12(16)6-7-13(17)15-18/h2-5,18H,6-9H2,1H3,(H,14,16)(H,15,17)
InChIKeyYECBRFMNKPQZAJ-UHFFFAOYSA-N
XLogP0.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(4-methylphenyl)ethyl]propanamide
CID 82110151
N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide
CID 115176502
4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22682762
N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
CID 67025739
4-(4-methylphenyl)-4-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594245
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019936
3-(2-aminophenyl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 120610880
N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
CID 19220427
1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
N-(4-chlorobutyl)-3-(4-methylphenyl)propanamide
CID 106845485
N-[2-(dimethylcarbamoylamino)ethyl]-3-(4-methylphenyl)propanamide
CID 108574246

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide?
The IUPAC name of N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide (CID 162387640) is N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide.
What is the SMILES notation for N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide?
The canonical SMILES for N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide is Cc1ccc(CCNC(=O)CCC(=O)NO)cc1.
What is the InChIKey of N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide?
The InChIKey is YECBRFMNKPQZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-2-4-11(5-3-10)8-9-14-12(16)6-7-13(17)15-18/h2-5,18H,6-9H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide?
N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide has a molecular weight of 250.30 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide is sourced from PubChem (CID 162387640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).