4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline

C34H40ClN5 — CID 135266283

IUPAC4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline
SMILESC/C=C(/NCCC)c1c(-c2cccc(N3CCN(c4ccc(N)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIInChI=1S/C34H40ClN5/c1-5-18-37-31(6-2)32-24(3)38(4)34(25-10-12-27(35)13-11-25)33(32)26-8-7-9-30(23-26)40-21-19-39(20-22-40)29-16-14-28(36)15-17-29/h6-17,23,37H,5,18-22,36H2,1-4H3/b31-6+
InChIKeyQWAKZGREPMWGLU-JDMSZQGBSA-N
MW554.18 g/mol
LogP7.59
Rot. Bonds8

About 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline

4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline (PubChem CID 135266283) has the molecular formula C34H40ClN5 and a molecular weight of 554.18 g/mol. Its IUPAC name is 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline
PubChem CID135266283
Molecular FormulaC34H40ClN5
Molecular Weight554.18 g/mol
Exact Mass553.30
IUPAC Name4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline
SMILESC/C=C(/NCCC)c1c(-c2cccc(N3CCN(c4ccc(N)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIInChI=1S/C34H40ClN5/c1-5-18-37-31(6-2)32-24(3)38(4)34(25-10-12-27(35)13-11-25)33(32)26-8-7-9-30(23-26)40-21-19-39(20-22-40)29-16-14-28(36)15-17-29/h6-17,23,37H,5,18-22,36H2,1-4H3/b31-6+
InChIKeyQWAKZGREPMWGLU-JDMSZQGBSA-N
XLogP7.59
TPSA49.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.18
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-(4-chlorophenyl)-4-ethenyl-1,5-dimethylpyrrol-3-yl]phenyl]-4-(4-methylphenyl)piperazine
CID 135266271
4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]aniline
CID 135266502
2-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-3-(4-chlorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
CID 135266543
ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate
CID 71606585
ethyl 5-(4-chlorophenyl)-2-methyl-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]phenyl]furan-3-carboxylate
CID 71604890
1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
CID 71504263
N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
CID 135266326
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[4-(3-methylphenyl)-1,5-diphenylpyrazol-3-yl]methyl]ethanamine
CID 69277400
5-(4-chlorophenyl)-N,1,2-trimethyl-4-[3-[4-[4-[[methyl-[3-nitro-4-(2-phenylsulfanylethylamino)phenoxy]phosphanyl]amino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
CID 135266219
4-(3-chlorophenyl)-N-propylpiperazine-1-carboxamide
CID 17444568
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332
5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid
CID 71458861

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline (CID 135266283) is 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline is C/C=C(/NCCC)c1c(-c2cccc(N3CCN(c4ccc(N)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C.
What is the InChIKey of 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline?
The InChIKey is QWAKZGREPMWGLU-JDMSZQGBSA-N. The full InChI is InChI=1S/C34H40ClN5/c1-5-18-37-31(6-2)32-24(3)38(4)34(25-10-12-27(35)13-11-25)33(32)26-8-7-9-30(23-26)40-21-19-39(20-22-40)29-16-14-28(36)15-17-29/h6-17,23,37H,5,18-22,36H2,1-4H3/b31-6+.
What are the key properties of 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline?
4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline has a molecular weight of 554.18 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-[(E)-1-(propylamino)prop-1-enyl]pyrrol-3-yl]phenyl]piperazin-1-yl]aniline is sourced from PubChem (CID 135266283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).