N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide

C29H36N2O2S — CID 42864103

IUPACN-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C2CN(Cc3cccs3)CC2CN(CC(C)C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H36N2O2S/c1-21(2)16-31(29(32)24-9-7-22(3)8-10-24)18-25-17-30(19-27-6-5-15-34-27)20-28(25)23-11-13-26(33-4)14-12-23/h5-15,21,25,28H,16-20H2,1-4H3
InChIKeyQUAWZYQELBMRTQ-UHFFFAOYSA-N
MW476.69 g/mol
LogP6.08
Rot. Bonds9

About N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide

N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 42864103) has the molecular formula C29H36N2O2S and a molecular weight of 476.69 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
PubChem CID42864103
Molecular FormulaC29H36N2O2S
Molecular Weight476.69 g/mol
Exact Mass476.25
IUPAC NameN-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C2CN(Cc3cccs3)CC2CN(CC(C)C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H36N2O2S/c1-21(2)16-31(29(32)24-9-7-22(3)8-10-24)18-25-17-30(19-27-6-5-15-34-27)20-28(25)23-11-13-26(33-4)14-12-23/h5-15,21,25,28H,16-20H2,1-4H3
InChIKeyQUAWZYQELBMRTQ-UHFFFAOYSA-N
XLogP6.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[[4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46063028
N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992585
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864102
4-methyl-N-[[1-[(5-methylfuran-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46062966
4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 92992610
N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42847936
4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992519
N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42870055
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42869979
4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 129427944
N-[[(3R,4R)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 93000939

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide (CID 42864103) is N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide is COc1ccc(C2CN(Cc3cccs3)CC2CN(CC(C)C)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is QUAWZYQELBMRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2S/c1-21(2)16-31(29(32)24-9-7-22(3)8-10-24)18-25-17-30(19-27-6-5-15-34-27)20-28(25)23-11-13-26(33-4)14-12-23/h5-15,21,25,28H,16-20H2,1-4H3.
What are the key properties of N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 476.69 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42864103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).