N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine

C24H36N4O2S — CID 142474750

IUPACN-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine
SMILESCC(C)(C)c1ccc(NC(=O)CCc2ccccc2)cc1.NC(=O)C1CCCN1.NS
InChIInChI=1S/C19H23NO.C5H10N2O.H3NS/c1-19(2,3)16-10-12-17(13-11-16)20-18(21)14-9-15-7-5-4-6-8-15;6-5(8)4-2-1-3-7-4;1-2/h4-8,10-13H,9,14H2,1-3H3,(H,20,21);4,7H,1-3H2,(H2,6,8);2H,1H2
InChIKeyZFURRVBBFVQCEX-UHFFFAOYSA-N
MW444.65 g/mol
LogP3.57
Rot. Bonds5

About N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine

N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine (PubChem CID 142474750) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine
PubChem CID142474750
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC NameN-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine
SMILESCC(C)(C)c1ccc(NC(=O)CCc2ccccc2)cc1.NC(=O)C1CCCN1.NS
InChIInChI=1S/C19H23NO.C5H10N2O.H3NS/c1-19(2,3)16-10-12-17(13-11-16)20-18(21)14-9-15-7-5-4-6-8-15;6-5(8)4-2-1-3-7-4;1-2/h4-8,10-13H,9,14H2,1-3H3,(H,20,21);4,7H,1-3H2,(H2,6,8);2H,1H2
InChIKeyZFURRVBBFVQCEX-UHFFFAOYSA-N
XLogP3.57
TPSA110.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-phenylpropanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 146258006
3-[4-(pyrrolidine-2-carbonylamino)phenyl]propanoic acid
CID 115339993
3-(4-tert-butylphenyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]propanamide
CID 55532868
3-(4-tert-butylphenyl)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510990
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
4-(3-phenylpropanoylamino)benzamide
CID 675903
benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide
CID 142474770
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
acetic acid;N-[4-(hydrazinecarbonyl)phenyl]-3-phenylpropanamide
CID 172856727
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine?
The IUPAC name of N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine (CID 142474750) is N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine?
The canonical SMILES for N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine is CC(C)(C)c1ccc(NC(=O)CCc2ccccc2)cc1.NC(=O)C1CCCN1.NS.
What is the InChIKey of N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine?
The InChIKey is ZFURRVBBFVQCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO.C5H10N2O.H3NS/c1-19(2,3)16-10-12-17(13-11-16)20-18(21)14-9-15-7-5-4-6-8-15;6-5(8)4-2-1-3-7-4;1-2/h4-8,10-13H,9,14H2,1-3H3,(H,20,21);4,7H,1-3H2,(H2,6,8);2H,1H2.
What are the key properties of N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine?
N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine has a molecular weight of 444.65 g/mol, XLogP of 3.57, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-phenylpropanamide;pyrrolidine-2-carboxamide;thiohydroxylamine is sourced from PubChem (CID 142474750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).