4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline

C30H33ClN4 — CID 135266502

IUPAC4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline
SMILESCCn1c(C)c(C)c(-c2cccc(N3CCN(c4ccc(N)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN4/c1-4-35-22(3)21(2)29(30(35)23-8-10-25(31)11-9-23)24-6-5-7-28(20-24)34-18-16-33(17-19-34)27-14-12-26(32)13-15-27/h5-15,20H,4,16-19,32H2,1-3H3
InChIKeyYIYQQZAHJDYVAZ-UHFFFAOYSA-N
MW485.08 g/mol
LogP7.02
Rot. Bonds5

About 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline

4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline (PubChem CID 135266502) has the molecular formula C30H33ClN4 and a molecular weight of 485.08 g/mol. Its IUPAC name is 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline
PubChem CID135266502
Molecular FormulaC30H33ClN4
Molecular Weight485.08 g/mol
Exact Mass484.24
IUPAC Name4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline
SMILESCCn1c(C)c(C)c(-c2cccc(N3CCN(c4ccc(N)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN4/c1-4-35-22(3)21(2)29(30(35)23-8-10-25(31)11-9-23)24-6-5-7-28(20-24)34-18-16-33(17-19-34)27-14-12-26(32)13-15-27/h5-15,20H,4,16-19,32H2,1-3H3
InChIKeyYIYQQZAHJDYVAZ-UHFFFAOYSA-N
XLogP7.02
TPSA37.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.08
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline (CID 135266502) is 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline is CCn1c(C)c(C)c(-c2cccc(N3CCN(c4ccc(N)cc4)CC3)c2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline?
The InChIKey is YIYQQZAHJDYVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4/c1-4-35-22(3)21(2)29(30(35)23-8-10-25(31)11-9-23)24-6-5-7-28(20-24)34-18-16-33(17-19-34)27-14-12-26(32)13-15-27/h5-15,20H,4,16-19,32H2,1-3H3.
What are the key properties of 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline?
4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline has a molecular weight of 485.08 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline is sourced from PubChem (CID 135266502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).