N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide

C29H35N3O2 — CID 44570364

IUPACN-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)N1
InChIInChI=1S/C29H35N3O2/c1-22-17-32(18-23(2)30-22)19-24-13-15-25(16-14-24)28-12-8-7-9-26(28)20-31(3)29(33)21-34-27-10-5-4-6-11-27/h4-16,22-23,30H,17-21H2,1-3H3/t22-,23+
InChIKeyXLNMHVBRWVMJDC-ZRZAMGCNSA-N
MW457.62 g/mol
LogP4.57
Rot. Bonds8

About N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide

N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide (PubChem CID 44570364) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide
PubChem CID44570364
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC NameN-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)N1
InChIInChI=1S/C29H35N3O2/c1-22-17-32(18-23(2)30-22)19-24-13-15-25(16-14-24)28-12-8-7-9-26(28)20-31(3)29(33)21-34-27-10-5-4-6-11-27/h4-16,22-23,30H,17-21H2,1-3H3/t22-,23+
InChIKeyXLNMHVBRWVMJDC-ZRZAMGCNSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide?
The IUPAC name of N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide (CID 44570364) is N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide.
What is the SMILES notation for N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide?
The canonical SMILES for N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide is C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)N1.
What is the InChIKey of N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide?
The InChIKey is XLNMHVBRWVMJDC-ZRZAMGCNSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-22-17-32(18-23(2)30-22)19-24-13-15-25(16-14-24)28-12-8-7-9-26(28)20-31(3)29(33)21-34-27-10-5-4-6-11-27/h4-16,22-23,30H,17-21H2,1-3H3/t22-,23+.
What are the key properties of N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide?
N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide has a molecular weight of 457.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-phenoxyacetamide is sourced from PubChem (CID 44570364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).