2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid

C29H31ClN6O2 — CID 72723901

IUPAC2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid
SMILESO=C(O)CNc1cccc(Cn2cc(CN3CCN(Cc4cccc(-c5ccc(Cl)cc5)c4)CC3)nn2)c1
InChIInChI=1S/C29H31ClN6O2/c30-26-9-7-24(8-10-26)25-5-1-3-22(15-25)18-34-11-13-35(14-12-34)20-28-21-36(33-32-28)19-23-4-2-6-27(16-23)31-17-29(37)38/h1-10,15-16,21,31H,11-14,17-20H2,(H,37,38)
InChIKeyOARQKCBEUPUURA-UHFFFAOYSA-N
MW531.06 g/mol
LogP4.46
Rot. Bonds10

About 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid

2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid (PubChem CID 72723901) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid
PubChem CID72723901
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid
SMILESO=C(O)CNc1cccc(Cn2cc(CN3CCN(Cc4cccc(-c5ccc(Cl)cc5)c4)CC3)nn2)c1
InChIInChI=1S/C29H31ClN6O2/c30-26-9-7-24(8-10-26)25-5-1-3-22(15-25)18-34-11-13-35(14-12-34)20-28-21-36(33-32-28)19-23-4-2-6-27(16-23)31-17-29(37)38/h1-10,15-16,21,31H,11-14,17-20H2,(H,37,38)
InChIKeyOARQKCBEUPUURA-UHFFFAOYSA-N
XLogP4.46
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid with MolForge

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Related Compounds

2-[3-[[4-[[4-[[2-(4-methoxyphenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]phenoxy]acetic acid
CID 72722634
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
3-[(1-benzyltriazol-4-yl)methyl]-6-(4-chlorophenyl)quinazolin-4-one
CID 72735684
1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 155804078
3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460604
N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride
CID 67759878
6-[[4-[(4-chloroanilino)methyl]triazol-1-yl]methyl]-2-(4-chlorophenyl)chromen-4-one
CID 123131755
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
[3-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]phenyl]methanol
CID 75516751

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid?
The IUPAC name of 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid (CID 72723901) is 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid is O=C(O)CNc1cccc(Cn2cc(CN3CCN(Cc4cccc(-c5ccc(Cl)cc5)c4)CC3)nn2)c1.
What is the InChIKey of 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid?
The InChIKey is OARQKCBEUPUURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c30-26-9-7-24(8-10-26)25-5-1-3-22(15-25)18-34-11-13-35(14-12-34)20-28-21-36(33-32-28)19-23-4-2-6-27(16-23)31-17-29(37)38/h1-10,15-16,21,31H,11-14,17-20H2,(H,37,38).
What are the key properties of 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid?
2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid has a molecular weight of 531.06 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[4-[[3-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid is sourced from PubChem (CID 72723901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).