methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate

C23H36N2O4 — CID 70946551

IUPACmethyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate
SMILESCCCN(CC)CC1CCCN1C(=O)c1ccc(OCCCCC(=O)OC)cc1
InChIInChI=1S/C23H36N2O4/c1-4-15-24(5-2)18-20-9-8-16-25(20)23(27)19-11-13-21(14-12-19)29-17-7-6-10-22(26)28-3/h11-14,20H,4-10,15-18H2,1-3H3
InChIKeyVUVPCRPIYHHYKS-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.75
Rot. Bonds12

About methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate

methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate (PubChem CID 70946551) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate
PubChem CID70946551
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namemethyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate
SMILESCCCN(CC)CC1CCCN1C(=O)c1ccc(OCCCCC(=O)OC)cc1
InChIInChI=1S/C23H36N2O4/c1-4-15-24(5-2)18-20-9-8-16-25(20)23(27)19-11-13-21(14-12-19)29-17-7-6-10-22(26)28-3/h11-14,20H,4-10,15-18H2,1-3H3
InChIKeyVUVPCRPIYHHYKS-UHFFFAOYSA-N
XLogP3.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate with MolForge

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Related Compounds

(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
[(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone
CID 70925220
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
CID 17013777
[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
CID 116639619
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate?
The IUPAC name of methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate (CID 70946551) is methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate.
What is the SMILES notation for methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate?
The canonical SMILES for methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate is CCCN(CC)CC1CCCN1C(=O)c1ccc(OCCCCC(=O)OC)cc1.
What is the InChIKey of methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate?
The InChIKey is VUVPCRPIYHHYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-4-15-24(5-2)18-20-9-8-16-25(20)23(27)19-11-13-21(14-12-19)29-17-7-6-10-22(26)28-3/h11-14,20H,4-10,15-18H2,1-3H3.
What are the key properties of methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate?
methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate has a molecular weight of 404.55 g/mol, XLogP of 3.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate is sourced from PubChem (CID 70946551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).