N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide

C31H38N2O2 — CID 100897552

IUPACN-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(CN2C[C@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C31H38N2O2/c1-23(2)18-33(31(34)27-15-13-24(3)14-16-27)21-28-20-32(19-25-9-8-12-29(17-25)35-4)22-30(28)26-10-6-5-7-11-26/h5-17,23,28,30H,18-22H2,1-4H3/t28-,30+/m1/s1
InChIKeyLLKDNABYKWXPPT-DGPALRBDSA-N
MW470.66 g/mol
LogP6.02
Rot. Bonds9

About N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide

N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 100897552) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
PubChem CID100897552
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC NameN-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(CN2C[C@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C31H38N2O2/c1-23(2)18-33(31(34)27-15-13-24(3)14-16-27)21-28-20-32(19-25-9-8-12-29(17-25)35-4)22-30(28)26-10-6-5-7-11-26/h5-17,23,28,30H,18-22H2,1-4H3/t28-,30+/m1/s1
InChIKeyLLKDNABYKWXPPT-DGPALRBDSA-N
XLogP6.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(2-methylpropyl)-N-[[(3R,4R)-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 129427944
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,4R)-4-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428721
4-fluoro-N-[[4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864009
N-[[(3R,4R)-1-[(2-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 98633174
4-methyl-N-[[1-[(5-methylfuran-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46062966
N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42864103
4-fluoro-N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 129428861
N-[[1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46071718
N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 93000892
N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446757
4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42864102

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide (CID 100897552) is N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide is COc1cccc(CN2C[C@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is LLKDNABYKWXPPT-DGPALRBDSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-23(2)18-33(31(34)27-15-13-24(3)14-16-27)21-28-20-32(19-25-9-8-12-29(17-25)35-4)22-30(28)26-10-6-5-7-11-26/h5-17,23,28,30H,18-22H2,1-4H3/t28-,30+/m1/s1.
What are the key properties of N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 470.66 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 100897552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).