2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide

C27H34ClN5O2 — CID 60592622

IUPAC2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCC(C)n1nccc1NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClN5O2/c1-21(2)33-25(12-13-29-33)30-26(34)20-35-19-18-31-14-16-32(17-15-31)27(22-6-4-3-5-7-22)23-8-10-24(28)11-9-23/h3-13,21,27H,14-20H2,1-2H3,(H,30,34)
InChIKeyQCRFVSAYWLCRNX-UHFFFAOYSA-N
MW496.06 g/mol
LogP4.48
Rot. Bonds10

About 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide

2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide (PubChem CID 60592622) has the molecular formula C27H34ClN5O2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
PubChem CID60592622
Molecular FormulaC27H34ClN5O2
Molecular Weight496.06 g/mol
Exact Mass495.24
IUPAC Name2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCC(C)n1nccc1NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClN5O2/c1-21(2)33-25(12-13-29-33)30-26(34)20-35-19-18-31-14-16-32(17-15-31)27(22-6-4-3-5-7-22)23-8-10-24(28)11-9-23/h3-13,21,27H,14-20H2,1-2H3,(H,30,34)
InChIKeyQCRFVSAYWLCRNX-UHFFFAOYSA-N
XLogP4.48
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 67989743
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
1-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]propan-2-one
CID 58692302
tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 159159754
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate
CID 54333887
2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 91435889

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide (CID 60592622) is 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide is CC(C)n1nccc1NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The InChIKey is QCRFVSAYWLCRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2/c1-21(2)33-25(12-13-29-33)30-26(34)20-35-19-18-31-14-16-32(17-15-31)27(22-6-4-3-5-7-22)23-8-10-24(28)11-9-23/h3-13,21,27H,14-20H2,1-2H3,(H,30,34).
What are the key properties of 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide has a molecular weight of 496.06 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 60592622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).