3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate

C21H22N2O3 — CID 4923695

IUPAC3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
SMILESN#Cc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O3/c22-16-18-11-13-19(14-12-18)23-20(24)9-4-10-21(25)26-15-5-8-17-6-2-1-3-7-17/h1-3,6-7,11-14H,4-5,8-10,15H2,(H,23,24)
InChIKeyBDYILDYZFDNERO-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.84
Rot. Bonds9

About 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate

3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate (PubChem CID 4923695) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
PubChem CID4923695
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
SMILESN#Cc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O3/c22-16-18-11-13-19(14-12-18)23-20(24)9-4-10-21(25)26-15-5-8-17-6-2-1-3-7-17/h1-3,6-7,11-14H,4-5,8-10,15H2,(H,23,24)
InChIKeyBDYILDYZFDNERO-UHFFFAOYSA-N
XLogP3.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
CID 17130608
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
CID 17251597
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
bis(3-phenylpropyl) hexanedioate
CID 59854363

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate (CID 4923695) is 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate is N#Cc1ccc(NC(=O)CCCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate?
The InChIKey is BDYILDYZFDNERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c22-16-18-11-13-19(14-12-18)23-20(24)9-4-10-21(25)26-15-5-8-17-6-2-1-3-7-17/h1-3,6-7,11-14H,4-5,8-10,15H2,(H,23,24).
What are the key properties of 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate?
3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate has a molecular weight of 350.42 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate is sourced from PubChem (CID 4923695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).