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

C29H34ClN3O — CID 44570410

IUPAC2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+
InChIKeyMAAFRGFJCFJJAS-SZPZYZBQSA-N
MW476.06 g/mol
LogP5.39
Rot. Bonds7

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

2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide (PubChem CID 44570410) has the molecular formula C29H34ClN3O and a molecular weight of 476.06 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide
PubChem CID44570410
Molecular FormulaC29H34ClN3O
Molecular Weight476.06 g/mol
Exact Mass475.24
IUPAC Name2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+
InChIKeyMAAFRGFJCFJJAS-SZPZYZBQSA-N
XLogP5.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.06
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-4-phenylbenzamide
CID 11663047
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CID 44433047
Dipeptidyl nitrile inhibitor, 11
CID 44224121
Dipeptidyl nitrile inhibitor, 17
CID 44224127
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46871844
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide
CID 57401142
2-(3-Chloro-phenyl)-N-[1-(4-iodo-benzyl)-piperidin-4-yl]-acetamide
CID 9804703
4''''-Chloro-biphenyl-4-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 9821803
2-(3-Chloro-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9841846
N-[4-[(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
CID 9912796
1-[4-[(3-Chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10074489
N-(1-benzylpiperidin-4-yl)-2-(2-chlorophenyl)acetamide
CID 10736122

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide (CID 44570410) is 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide is C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)C[C@H](C)N1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide?
The InChIKey is MAAFRGFJCFJJAS-SZPZYZBQSA-N. The full InChI is InChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+.
What are the key properties of 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide?
2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide has a molecular weight of 476.06 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 44570410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).