(2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide

C34H36N2O — CID 46914370

IUPAC(2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide
SMILESCc1cc(C)cc(C(c2cc(C)cc(C)c2)N2[C@H](c3ccccc3)[C@@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C34H36N2O/c1-23-16-24(2)19-29(18-23)31(30-20-25(3)17-26(4)21-30)36-32(28-14-10-7-11-15-28)33(36)34(37)35(5)22-27-12-8-6-9-13-27/h6-21,31-33H,22H2,1-5H3/t32-,33-,36?/m1/s1
InChIKeyJTHYVVCCBDXWFT-CPKRCLNGSA-N
MW488.68 g/mol
LogP7.09
Rot. Bonds7

About (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide

(2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide (PubChem CID 46914370) has the molecular formula C34H36N2O and a molecular weight of 488.68 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide
PubChem CID46914370
Molecular FormulaC34H36N2O
Molecular Weight488.68 g/mol
Exact Mass488.28
IUPAC Name(2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide
SMILESCc1cc(C)cc(C(c2cc(C)cc(C)c2)N2[C@H](c3ccccc3)[C@@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C34H36N2O/c1-23-16-24(2)19-29(18-23)31(30-20-25(3)17-26(4)21-30)36-32(28-14-10-7-11-15-28)33(36)34(37)35(5)22-27-12-8-6-9-13-27/h6-21,31-33H,22H2,1-5H3/t32-,33-,36?/m1/s1
InChIKeyJTHYVVCCBDXWFT-CPKRCLNGSA-N
XLogP7.09
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 163336226
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
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CID 22691346
(5R)-6-(N-benzhydrylanilino)-N-benzyl-N,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 70474416
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
N-benzyl-N-methyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004164
1-benzyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 108988864

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide?
The IUPAC name of (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide (CID 46914370) is (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide.
What is the SMILES notation for (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide?
The canonical SMILES for (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide is Cc1cc(C)cc(C(c2cc(C)cc(C)c2)N2[C@H](c3ccccc3)[C@@H]2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide?
The InChIKey is JTHYVVCCBDXWFT-CPKRCLNGSA-N. The full InChI is InChI=1S/C34H36N2O/c1-23-16-24(2)19-29(18-23)31(30-20-25(3)17-26(4)21-30)36-32(28-14-10-7-11-15-28)33(36)34(37)35(5)22-27-12-8-6-9-13-27/h6-21,31-33H,22H2,1-5H3/t32-,33-,36?/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide?
(2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide is sourced from PubChem (CID 46914370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).