methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate

C22H26N2O4 — CID 51161556

IUPACmethyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(c2ccc(OC)cc2)N2CCCC2)cc1
InChIInChI=1S/C22H26N2O4/c1-27-19-11-9-16(10-12-19)20(24-13-3-4-14-24)15-23-21(25)17-5-7-18(8-6-17)22(26)28-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,25)
InChIKeyDEKXIEQWBHPGQX-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.05
Rot. Bonds7

About methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate

methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate (PubChem CID 51161556) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
PubChem CID51161556
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(c2ccc(OC)cc2)N2CCCC2)cc1
InChIInChI=1S/C22H26N2O4/c1-27-19-11-9-16(10-12-19)20(24-13-3-4-14-24)15-23-21(25)17-5-7-18(8-6-17)22(26)28-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,25)
InChIKeyDEKXIEQWBHPGQX-UHFFFAOYSA-N
XLogP3.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 24544258
4-(1,3-dithiolan-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 26622606
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 24544219
3-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17427502
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40860018
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 112506809
4-(2-methoxyethylsulfamoyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42929558
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4841220

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate (CID 51161556) is methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC(c2ccc(OC)cc2)N2CCCC2)cc1.
What is the InChIKey of methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate?
The InChIKey is DEKXIEQWBHPGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-19-11-9-16(10-12-19)20(24-13-3-4-14-24)15-23-21(25)17-5-7-18(8-6-17)22(26)28-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate?
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate is sourced from PubChem (CID 51161556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).