octyl 5-oxo-5-(2-phenylpropylamino)pentanoate

C22H35NO3 — CID 91709230

IUPACoctyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C22H35NO3/c1-3-4-5-6-7-11-17-26-22(25)16-12-15-21(24)23-18-19(2)20-13-9-8-10-14-20/h8-10,13-14,19H,3-7,11-12,15-18H2,1-2H3,(H,23,24)
InChIKeyJLDMJXIZGOTSRQ-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.98
Rot. Bonds14

About octyl 5-oxo-5-(2-phenylpropylamino)pentanoate

octyl 5-oxo-5-(2-phenylpropylamino)pentanoate (PubChem CID 91709230) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is octyl 5-oxo-5-(2-phenylpropylamino)pentanoate.

Molecular Properties

Compound Nameoctyl 5-oxo-5-(2-phenylpropylamino)pentanoate
PubChem CID91709230
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nameoctyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C22H35NO3/c1-3-4-5-6-7-11-17-26-22(25)16-12-15-21(24)23-18-19(2)20-13-9-8-10-14-20/h8-10,13-14,19H,3-7,11-12,15-18H2,1-2H3,(H,23,24)
InChIKeyJLDMJXIZGOTSRQ-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.98
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

Hermitamide A
CID 10473646
N-(2-Phenethyl)glutaramic acid
CID 4301834
Ethyl 5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 3146745
4-Methoxy-2-[[1-(1-phenylpropan-2-ylcarbamoyl)cyclopentyl]methyl]butanoic acid
CID 44422267
4-Methoxy-2-[[1-(3-phenylpropylcarbamoyl)cyclopentyl]methyl]butanoic acid
CID 44422272
4-Methoxy-2-[[1-(2-phenylethylcarbamoyl)cyclopentyl]methyl]butanoic acid
CID 44422343
5-Oxo-5-[(3-phenylpropyl)amino]pentanoic acid
CID 2164885
5-Oxo-5-(4-phenylbutylamino)pentanoic acid
CID 2166775
2-Benzyl-4-(2-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid ethyl ester
CID 14557734
(3S,4S)-4-Phenyl-piperidine-3-carboxylic acid ethyl ester
CID 44462334
(E)-7-methoxy-N-(2-phenylethyl)tetradec-4-enamide
CID 11602937
N-(3-butoxypropyl)-3-phenylbutanamide
CID 2915773

Frequently Asked Questions

What is the IUPAC name of octyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The IUPAC name of octyl 5-oxo-5-(2-phenylpropylamino)pentanoate (CID 91709230) is octyl 5-oxo-5-(2-phenylpropylamino)pentanoate.
What is the SMILES notation for octyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The canonical SMILES for octyl 5-oxo-5-(2-phenylpropylamino)pentanoate is CCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1.
What is the InChIKey of octyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The InChIKey is JLDMJXIZGOTSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-3-4-5-6-7-11-17-26-22(25)16-12-15-21(24)23-18-19(2)20-13-9-8-10-14-20/h8-10,13-14,19H,3-7,11-12,15-18H2,1-2H3,(H,23,24).
What are the key properties of octyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
octyl 5-oxo-5-(2-phenylpropylamino)pentanoate has a molecular weight of 361.53 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-oxo-5-(2-phenylpropylamino)pentanoate is sourced from PubChem (CID 91709230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).