N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide

C32H40IN3O — CID 89419360

IUPACN,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(CI)c3)C[C@@H]2C)cc1
InChIInChI=1S/C32H40IN3O/c1-5-34(6-2)32(37)30-17-15-29(16-18-30)31(28-13-8-7-9-14-28)36-22-24(3)35(21-25(36)4)23-27-12-10-11-26(19-27)20-33/h7-19,24-25,31H,5-6,20-23H2,1-4H3/t24-,25+,31?/m1/s1
InChIKeyJNMTWTQUWKEFBO-HVFKJYJOSA-N
MW609.60 g/mol
LogP6.79
Rot. Bonds9

About N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide

N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide (PubChem CID 89419360) has the molecular formula C32H40IN3O and a molecular weight of 609.60 g/mol. Its IUPAC name is N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
PubChem CID89419360
Molecular FormulaC32H40IN3O
Molecular Weight609.60 g/mol
Exact Mass609.22
IUPAC NameN,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(CI)c3)C[C@@H]2C)cc1
InChIInChI=1S/C32H40IN3O/c1-5-34(6-2)32(37)30-17-15-29(16-18-30)31(28-13-8-7-9-14-28)36-22-24(3)35(21-25(36)4)23-27-12-10-11-26(19-27)20-33/h7-19,24-25,31H,5-6,20-23H2,1-4H3/t24-,25+,31?/m1/s1
InChIKeyJNMTWTQUWKEFBO-HVFKJYJOSA-N
XLogP6.79
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide (CID 89419360) is N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide is CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(CI)c3)C[C@@H]2C)cc1.
What is the InChIKey of N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide?
The InChIKey is JNMTWTQUWKEFBO-HVFKJYJOSA-N. The full InChI is InChI=1S/C32H40IN3O/c1-5-34(6-2)32(37)30-17-15-29(16-18-30)31(28-13-8-7-9-14-28)36-22-24(3)35(21-25(36)4)23-27-12-10-11-26(19-27)20-33/h7-19,24-25,31H,5-6,20-23H2,1-4H3/t24-,25+,31?/m1/s1.
What are the key properties of N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide?
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide has a molecular weight of 609.60 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide is sourced from PubChem (CID 89419360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).