methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate

C18H26N2O4 — CID 119787943

IUPACmethyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CNC(=O)C2CCC(N)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-23-17(21)3-2-10-24-16-8-4-13(5-9-16)12-20-18(22)14-6-7-15(19)11-14/h4-5,8-9,14-15H,2-3,6-7,10-12,19H2,1H3,(H,20,22)
InChIKeyAUVHYZRKMUNFSL-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.76
Rot. Bonds8

About methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate

methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate (PubChem CID 119787943) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate
PubChem CID119787943
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CNC(=O)C2CCC(N)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-23-17(21)3-2-10-24-16-8-4-13(5-9-16)12-20-18(22)14-6-7-15(19)11-14/h4-5,8-9,14-15H,2-3,6-7,10-12,19H2,1H3,(H,20,22)
InChIKeyAUVHYZRKMUNFSL-UHFFFAOYSA-N
XLogP1.76
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate with MolForge

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Related Compounds

3-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 119877262
3-amino-N-[[4-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 119773406
3-amino-N-[[4-(4-methoxyphenyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 119805976
3-amino-N-[[4-(4-phenoxybutanoylamino)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119718484
methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
CID 119784190
3-amino-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66033053
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 155938702
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide
CID 66030877
3-amino-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119675799
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119702505
3-amino-N-(3-phenoxypropyl)cyclopentane-1-carboxamide;hydrochloride
CID 119694903

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate (CID 119787943) is methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(CNC(=O)C2CCC(N)C2)cc1.
What is the InChIKey of methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate?
The InChIKey is AUVHYZRKMUNFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-23-17(21)3-2-10-24-16-8-4-13(5-9-16)12-20-18(22)14-6-7-15(19)11-14/h4-5,8-9,14-15H,2-3,6-7,10-12,19H2,1H3,(H,20,22).
What are the key properties of methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate?
methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate has a molecular weight of 334.42 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(3-aminocyclopentanecarbonyl)amino]methyl]phenoxy]butanoate is sourced from PubChem (CID 119787943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).