2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H37ClN4O7 — CID 3066564

IUPAC2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)n1c(CCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccc3ccccc3c21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H29ClN4.C6H8O7/c1-19(2)31-25(28-24-12-7-20-5-3-4-6-23(20)26(24)31)13-14-29-15-17-30(18-16-29)22-10-8-21(27)9-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,19H,13-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZUWLUGDGUJZKGQ-UHFFFAOYSA-N
MW625.12 g/mol
LogP4.54
Rot. Bonds10

About 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 3066564) has the molecular formula C32H37ClN4O7 and a molecular weight of 625.12 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID3066564
Molecular FormulaC32H37ClN4O7
Molecular Weight625.12 g/mol
Exact Mass624.24
IUPAC Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)n1c(CCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccc3ccccc3c21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H29ClN4.C6H8O7/c1-19(2)31-25(28-24-12-7-20-5-3-4-6-23(20)26(24)31)13-14-29-15-17-30(18-16-29)22-10-8-21(27)9-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,19H,13-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZUWLUGDGUJZKGQ-UHFFFAOYSA-N
XLogP4.54
TPSA156.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.12
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 14072498
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(2R)-1-(4-chlorophenyl)-2-hydroxy-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 92967009
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
CID 79326592
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CID 10257252
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 42269040
propan-2-yl 5-[4-(4-chlorophenyl)piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 139943299
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CID 6464684
4-(4-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 55778311
[(1R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 68632305
1-(4-chlorophenyl)-4-(4-methylpentyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 3066564) is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)n1c(CCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccc3ccccc3c21.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZUWLUGDGUJZKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4.C6H8O7/c1-19(2)31-25(28-24-12-7-20-5-3-4-6-23(20)26(24)31)13-14-29-15-17-30(18-16-29)22-10-8-21(27)9-11-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,19H,13-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 625.12 g/mol, XLogP of 4.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1-propan-2-ylbenzo[e]benzimidazole;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3066564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).