1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine

C21H21Cl2N3 — CID 91674801

IUPAC1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine
SMILESClc1ccccc1CN1CCN(c2ccc(-n3cccc3)cc2Cl)CC1
InChIInChI=1S/C21H21Cl2N3/c22-19-6-2-1-5-17(19)16-24-11-13-26(14-12-24)21-8-7-18(15-20(21)23)25-9-3-4-10-25/h1-10,15H,11-14,16H2
InChIKeyWCNQJWKQDGAUQP-UHFFFAOYSA-N
MW386.33 g/mol
LogP5.11
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine

1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine (PubChem CID 91674801) has the molecular formula C21H21Cl2N3 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine
PubChem CID91674801
Molecular FormulaC21H21Cl2N3
Molecular Weight386.33 g/mol
Exact Mass385.11
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine
SMILESClc1ccccc1CN1CCN(c2ccc(-n3cccc3)cc2Cl)CC1
InChIInChI=1S/C21H21Cl2N3/c22-19-6-2-1-5-17(19)16-24-11-13-26(14-12-24)21-8-7-18(15-20(21)23)25-9-3-4-10-25/h1-10,15H,11-14,16H2
InChIKeyWCNQJWKQDGAUQP-UHFFFAOYSA-N
XLogP5.11
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine (CID 91674801) is 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine is Clc1ccccc1CN1CCN(c2ccc(-n3cccc3)cc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine?
The InChIKey is WCNQJWKQDGAUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3/c22-19-6-2-1-5-17(19)16-24-11-13-26(14-12-24)21-8-7-18(15-20(21)23)25-9-3-4-10-25/h1-10,15H,11-14,16H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine?
1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine has a molecular weight of 386.33 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(2-chloro-4-pyrrol-1-ylphenyl)piperazine is sourced from PubChem (CID 91674801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).