N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide

C25H29Cl2N3O4 — CID 26057214

IUPACN-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H29Cl2N3O4/c1-16(2)11-21(28-24(31)19-5-4-18(26)13-20(19)27)25(32)30-9-7-29(8-10-30)14-17-3-6-22-23(12-17)34-15-33-22/h3-6,12-13,16,21H,7-11,14-15H2,1-2H3,(H,28,31)/t21-/m1/s1
InChIKeyHCFNRTLMVWTLDA-OAQYLSRUSA-N
MW506.43 g/mol
LogP4.21
Rot. Bonds7

About N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide

N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide (PubChem CID 26057214) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
PubChem CID26057214
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC NameN-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H29Cl2N3O4/c1-16(2)11-21(28-24(31)19-5-4-18(26)13-20(19)27)25(32)30-9-7-29(8-10-30)14-17-3-6-22-23(12-17)34-15-33-22/h3-6,12-13,16,21H,7-11,14-15H2,1-2H3,(H,28,31)/t21-/m1/s1
InChIKeyHCFNRTLMVWTLDA-OAQYLSRUSA-N
XLogP4.21
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[4-methyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 43051412
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55369459
2,4-dichloro-N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 112800513
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
2,4-dichloro-N-[4-methyl-1-oxo-1-(3-oxopiperazin-1-yl)pentan-2-yl]benzamide
CID 42910019
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
N-[1-(4-benzoylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 24682927
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 5142724
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide (CID 26057214) is N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide is CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide?
The InChIKey is HCFNRTLMVWTLDA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-16(2)11-21(28-24(31)19-5-4-18(26)13-20(19)27)25(32)30-9-7-29(8-10-30)14-17-3-6-22-23(12-17)34-15-33-22/h3-6,12-13,16,21H,7-11,14-15H2,1-2H3,(H,28,31)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide?
N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 506.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 26057214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).