3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate

C22H27NO3 — CID 4923730

IUPAC3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
SMILESCc1cc(C)cc(NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C22H27NO3/c1-17-14-18(2)16-20(15-17)23-21(24)11-6-12-22(25)26-13-7-10-19-8-4-3-5-9-19/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H,23,24)
InChIKeyIGSSVMYUEKWXMP-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.59
Rot. Bonds9

About 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate

3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate (PubChem CID 4923730) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
PubChem CID4923730
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
SMILESCc1cc(C)cc(NC(=O)CCCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C22H27NO3/c1-17-14-18(2)16-20(15-17)23-21(24)11-6-12-22(25)26-13-7-10-19-8-4-3-5-9-19/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H,23,24)
InChIKeyIGSSVMYUEKWXMP-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
CID 17251597
3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
CID 4923695
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
CID 17130608
bis(3-phenylpropyl) hexanedioate
CID 59854363
3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
CID 4923883
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
bis(3-phenylpropyl) decanedioate
CID 91710064

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate (CID 4923730) is 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate is Cc1cc(C)cc(NC(=O)CCCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate?
The InChIKey is IGSSVMYUEKWXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17-14-18(2)16-20(15-17)23-21(24)11-6-12-22(25)26-13-7-10-19-8-4-3-5-9-19/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H,23,24).
What are the key properties of 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate?
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate has a molecular weight of 353.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate is sourced from PubChem (CID 4923730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).