pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate

C18H27NO3 — CID 91710852

IUPACpentyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-3-4-8-14-22-18(21)13-9-12-17(20)19(2)15-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
InChIKeyCMNGJFSSNHCFSJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.55
Rot. Bonds10

About pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate

pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 91710852) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namepentyl 5-[benzyl(methyl)amino]-5-oxopentanoate
PubChem CID91710852
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namepentyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-3-4-8-14-22-18(21)13-9-12-17(20)19(2)15-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
InChIKeyCMNGJFSSNHCFSJ-UHFFFAOYSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Methylbenzyl)amino]-5-oxopentanoic acid
CID 2169806
Ethyl 1-benzoyl-3-methylpiperidine-3-carboxylate
CID 18760283
N-Benzylglutaramic acid
CID 3605536
Ethyl 1-(2-methylbenzyl)-3-piperidinecarboxylate
CID 2837947
Ethyl 1-(2-fluorobenzyl)piperidine-3-carboxylate
CID 2838130
Ethyl 1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 2905874
Ethyl 5-(benzylamino)pentanoate hydrochloride
CID 6602878
5-(Dibenzylamino)-5-oxopentanoic acid
CID 2173499
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
Methyl 1-benzylpiperidine-3-carboxylate
CID 10059878
Methyl 5-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-5-oxopentanoate
CID 23723362
Methyl 5-(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-5-oxopentanoate
CID 23723631

Frequently Asked Questions

What is the IUPAC name of pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The IUPAC name of pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate (CID 91710852) is pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The canonical SMILES for pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate is CCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The InChIKey is CMNGJFSSNHCFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-4-8-14-22-18(21)13-9-12-17(20)19(2)15-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3.
What are the key properties of pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 305.42 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91710852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).