2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate

C20H26ClN3O4 — CID 69401231

IUPAC2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(CNC(=O)c2cc(Cl)c(N)c3ccoc23)CC1
InChIInChI=1S/C20H26ClN3O4/c1-12(2)11-28-20(26)24-6-3-13(4-7-24)10-23-19(25)15-9-16(21)17(22)14-5-8-27-18(14)15/h5,8-9,12-13H,3-4,6-7,10-11,22H2,1-2H3,(H,23,25)
InChIKeyUBWQPEJSWHXKMG-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.90
Rot. Bonds5

About 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate

2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 69401231) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID69401231
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(CNC(=O)c2cc(Cl)c(N)c3ccoc23)CC1
InChIInChI=1S/C20H26ClN3O4/c1-12(2)11-28-20(26)24-6-3-13(4-7-24)10-23-19(25)15-9-16(21)17(22)14-5-8-27-18(14)15/h5,8-9,12-13H,3-4,6-7,10-11,22H2,1-2H3,(H,23,25)
InChIKeyUBWQPEJSWHXKMG-UHFFFAOYSA-N
XLogP3.90
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide
CID 122455043
2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid
CID 134274258
4-amino-5-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-1-benzofuran-7-carboxamide
CID 139719699
4-amino-5-chloro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-benzofuran-7-carboxamide;hydrochloride
CID 23627252
2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate
CID 108561614
tert-butyl 4-[[(5-amino-6-chloro-2-methylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 22236490
5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273792
2-methylpropyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561064
2-methylpropyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 69398316
2-methylpropyl 3-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 63263913
2-methylpropyl 4-propan-2-ylpiperidine-1-carboxylate
CID 21025591
2-methylpropyl 4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]piperidine-1-carboxylate
CID 86784110

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 69401231) is 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(CNC(=O)c2cc(Cl)c(N)c3ccoc23)CC1.
What is the InChIKey of 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is UBWQPEJSWHXKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-12(2)11-28-20(26)24-6-3-13(4-7-24)10-23-19(25)15-9-16(21)17(22)14-5-8-27-18(14)15/h5,8-9,12-13H,3-4,6-7,10-11,22H2,1-2H3,(H,23,25).
What are the key properties of 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate?
2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69401231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).