methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate

C19H18ClN3O5 — CID 142681920

IUPACmethyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate
SMILESCOC(=O)CCCONc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12
InChIInChI=1S/C19H18ClN3O5/c1-26-16(24)7-4-10-27-23-17-13-5-2-3-6-14(13)28-18(17)19(25)22-15-9-8-12(20)11-21-15/h2-3,5-6,8-9,11,23H,4,7,10H2,1H3,(H,21,22,25)
InChIKeyRMCPEEZGRSMVCM-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.03
Rot. Bonds8

About methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate

methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate (PubChem CID 142681920) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate
PubChem CID142681920
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Namemethyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate
SMILESCOC(=O)CCCONc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12
InChIInChI=1S/C19H18ClN3O5/c1-26-16(24)7-4-10-27-23-17-13-5-2-3-6-14(13)28-18(17)19(25)22-15-9-8-12(20)11-21-15/h2-3,5-6,8-9,11,23H,4,7,10H2,1H3,(H,21,22,25)
InChIKeyRMCPEEZGRSMVCM-UHFFFAOYSA-N
XLogP4.03
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]piperidine-4-carboxamide
CID 23062699
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 10289015
3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide
CID 23062669
tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride
CID 158398433
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660962
3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride
CID 161193935
ethyl 3-[(2,4-dichlorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117042
ethyl 2-[[2-[(4-chlorophenyl)carbamoyl]-1-benzofuran-3-yl]amino]-2-oxoacetate
CID 7160080
N-(5-chloro-2-pyridinyl)-4-(4-methoxyphenoxy)butanamide
CID 34134941
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210203
N-(5-chloro-2-pyridinyl)-4-(dimethylamino)-3-formamidofuro[3,2-c]pyridine-2-carboxamide
CID 142922416
4-(2-aminophenoxy)-N-(5-chloro-2-pyridinyl)butanamide
CID 84551760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate?
The IUPAC name of methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate (CID 142681920) is methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate.
What is the SMILES notation for methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate?
The canonical SMILES for methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate is COC(=O)CCCONc1c(C(=O)Nc2ccc(Cl)cn2)oc2ccccc12.
What is the InChIKey of methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate?
The InChIKey is RMCPEEZGRSMVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-26-16(24)7-4-10-27-23-17-13-5-2-3-6-14(13)28-18(17)19(25)22-15-9-8-12(20)11-21-15/h2-3,5-6,8-9,11,23H,4,7,10H2,1H3,(H,21,22,25).
What are the key properties of methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate?
methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate has a molecular weight of 403.82 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]amino]oxybutanoate is sourced from PubChem (CID 142681920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).