methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate

C26H35N3O6 — CID 142076360

IUPACmethyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate
SMILESCOC(=O)CCCOc1cc(NC(=O)Cc2ccc(NO)cc2)ccc1OCCCN1CCCC1
InChIInChI=1S/C26H35N3O6/c1-33-26(31)6-4-16-35-24-19-22(27-25(30)18-20-7-9-21(28-32)10-8-20)11-12-23(24)34-17-5-15-29-13-2-3-14-29/h7-12,19,28,32H,2-6,13-18H2,1H3,(H,27,30)
InChIKeyBQJMHJDABDWGKC-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.87
Rot. Bonds14

About methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate

methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate (PubChem CID 142076360) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate
PubChem CID142076360
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Namemethyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate
SMILESCOC(=O)CCCOc1cc(NC(=O)Cc2ccc(NO)cc2)ccc1OCCCN1CCCC1
InChIInChI=1S/C26H35N3O6/c1-33-26(31)6-4-16-35-24-19-22(27-25(30)18-20-7-9-21(28-32)10-8-20)11-12-23(24)34-17-5-15-29-13-2-3-14-29/h7-12,19,28,32H,2-6,13-18H2,1H3,(H,27,30)
InChIKeyBQJMHJDABDWGKC-UHFFFAOYSA-N
XLogP3.87
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2161567
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitrophenyl)propanamide
CID 2944406
N-(3,4-dimethoxyphenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 5309576
1-(3-Phenyl-propyl)-piperidine-3-carboxylic acid (3-isobutoxy-4-methoxy-phenyl)-amide
CID 5344271
Ethyl 4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbonyl}amino)benzoate
CID 16250038
N-(4-ethoxy-3-methoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16292623
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 24981996
2-cyclohexyl-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 25162614
3-cyclohexyl-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 25163659
4-cyclohexyl-N-[3-methoxy-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]benzamide
CID 44416495
4-cyclohexyl-N-[3-methoxy-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]benzamide
CID 44416521
4-cyclohexyl-N-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]benzamide
CID 44416664

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate?
The IUPAC name of methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate (CID 142076360) is methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate?
The canonical SMILES for methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate is COC(=O)CCCOc1cc(NC(=O)Cc2ccc(NO)cc2)ccc1OCCCN1CCCC1.
What is the InChIKey of methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate?
The InChIKey is BQJMHJDABDWGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-33-26(31)6-4-16-35-24-19-22(27-25(30)18-20-7-9-21(28-32)10-8-20)11-12-23(24)34-17-5-15-29-13-2-3-14-29/h7-12,19,28,32H,2-6,13-18H2,1H3,(H,27,30).
What are the key properties of methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate?
methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate has a molecular weight of 485.58 g/mol, XLogP of 3.87, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate is sourced from PubChem (CID 142076360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).