N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide

C30H35BrN2O — CID 155528494

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide
SMILESCc1ccc(CN2CCC(Cc3ccc(C(=O)N[C@H](C)c4ccc(Br)cc4)cc3)CC2)c(C)c1
InChIInChI=1S/C30H35BrN2O/c1-21-4-7-28(22(2)18-21)20-33-16-14-25(15-17-33)19-24-5-8-27(9-6-24)30(34)32-23(3)26-10-12-29(31)13-11-26/h4-13,18,23,25H,14-17,19-20H2,1-3H3,(H,32,34)/t23-/m1/s1
InChIKeyQZFFLEUBNCIPAZ-HSZRJFAPSA-N
MW519.53 g/mol
LogP7.01
Rot. Bonds7

About N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide

N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide (PubChem CID 155528494) has the molecular formula C30H35BrN2O and a molecular weight of 519.53 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide
PubChem CID155528494
Molecular FormulaC30H35BrN2O
Molecular Weight519.53 g/mol
Exact Mass518.19
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide
SMILESCc1ccc(CN2CCC(Cc3ccc(C(=O)N[C@H](C)c4ccc(Br)cc4)cc3)CC2)c(C)c1
InChIInChI=1S/C30H35BrN2O/c1-21-4-7-28(22(2)18-21)20-33-16-14-25(15-17-33)19-24-5-8-27(9-6-24)30(34)32-23(3)26-10-12-29(31)13-11-26/h4-13,18,23,25H,14-17,19-20H2,1-3H3,(H,32,34)/t23-/m1/s1
InChIKeyQZFFLEUBNCIPAZ-HSZRJFAPSA-N
XLogP7.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide (CID 155528494) is N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide is Cc1ccc(CN2CCC(Cc3ccc(C(=O)N[C@H](C)c4ccc(Br)cc4)cc3)CC2)c(C)c1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is QZFFLEUBNCIPAZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H35BrN2O/c1-21-4-7-28(22(2)18-21)20-33-16-14-25(15-17-33)19-24-5-8-27(9-6-24)30(34)32-23(3)26-10-12-29(31)13-11-26/h4-13,18,23,25H,14-17,19-20H2,1-3H3,(H,32,34)/t23-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 519.53 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 155528494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).