methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

C24H27ClN2O4 — CID 45210226

IUPACmethyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc3c2OC(CNC(=O)C2CCCN(C)C2)C3)cc1
InChIInChI=1S/C24H27ClN2O4/c1-27-9-3-4-17(14-27)23(28)26-13-20-11-18-10-19(25)12-21(22(18)31-20)15-5-7-16(8-6-15)24(29)30-2/h5-8,10,12,17,20H,3-4,9,11,13-14H2,1-2H3,(H,26,28)
InChIKeyPICGRHHWTZQRLR-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.56
Rot. Bonds5

About methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (PubChem CID 45210226) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
PubChem CID45210226
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Namemethyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc3c2OC(CNC(=O)C2CCCN(C)C2)C3)cc1
InChIInChI=1S/C24H27ClN2O4/c1-27-9-3-4-17(14-27)23(28)26-13-20-11-18-10-19(25)12-21(22(18)31-20)15-5-7-16(8-6-15)24(29)30-2/h5-8,10,12,17,20H,3-4,9,11,13-14H2,1-2H3,(H,26,28)
InChIKeyPICGRHHWTZQRLR-UHFFFAOYSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
CID 42326405
(3S)-N-[[(2S)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
CID 42371342
methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42190030
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
(2S)-N-[[(2S)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-2-carboxamide
CID 26322064
(3R)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748940
(3S)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748941
N-[[(2R)-5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 11959892
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
CID 42501902
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491
1-pyridin-2-yl-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxamide
CID 45166766
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 25465217

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The IUPAC name of methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (CID 45210226) is methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.
What is the SMILES notation for methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The canonical SMILES for methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is COC(=O)c1ccc(-c2cc(Cl)cc3c2OC(CNC(=O)C2CCCN(C)C2)C3)cc1.
What is the InChIKey of methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The InChIKey is PICGRHHWTZQRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-27-9-3-4-17(14-27)23(28)26-13-20-11-18-10-19(25)12-21(22(18)31-20)15-5-7-16(8-6-15)24(29)30-2/h5-8,10,12,17,20H,3-4,9,11,13-14H2,1-2H3,(H,26,28).
What are the key properties of methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate has a molecular weight of 442.94 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is sourced from PubChem (CID 45210226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).