methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate

C15H20N2O4 — CID 119784178

IUPACmethyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)C2(N)CC2)cc1
InChIInChI=1S/C15H20N2O4/c1-20-13(18)3-2-10-21-12-6-4-11(5-7-12)17-14(19)15(16)8-9-15/h4-7H,2-3,8-10,16H2,1H3,(H,17,19)
InChIKeyQQRKLEDBJWLYNR-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.45
Rot. Bonds7

About methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate

methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate (PubChem CID 119784178) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate
PubChem CID119784178
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)C2(N)CC2)cc1
InChIInChI=1S/C15H20N2O4/c1-20-13(18)3-2-10-21-12-6-4-11(5-7-12)17-14(19)15(16)8-9-15/h4-7H,2-3,8-10,16H2,1H3,(H,17,19)
InChIKeyQQRKLEDBJWLYNR-UHFFFAOYSA-N
XLogP1.45
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[4-[3-(methylamino)-3-oxopropoxy]phenyl]cyclopropane-1-carboxamide
CID 119776874
methyl 2-[4-[(1-aminocyclopentanecarbonyl)amino]phenoxy]acetate;hydrochloride
CID 119283545
methyl 4-[4-[(4-methoxypiperidine-4-carbonyl)amino]phenoxy]butanoate
CID 119784210
methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate
CID 120500832
methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
CID 119784200
1-(aminomethyl)-N-[4-(2-methoxyethoxy)phenyl]cyclopropane-1-carboxamide
CID 115452621
methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
CID 119784190
1-amino-N-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119782475
methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate
CID 119323990
1-amino-N-[4-(cyclopropylmethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119325257
methyl 4-[4-[(3-amino-3-phenylpropanoyl)amino]phenoxy]butanoate;hydrochloride
CID 119951488
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate (CID 119784178) is methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate is COC(=O)CCCOc1ccc(NC(=O)C2(N)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate?
The InChIKey is QQRKLEDBJWLYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-20-13(18)3-2-10-21-12-6-4-11(5-7-12)17-14(19)15(16)8-9-15/h4-7H,2-3,8-10,16H2,1H3,(H,17,19).
What are the key properties of methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate?
methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate has a molecular weight of 292.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate is sourced from PubChem (CID 119784178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).