2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde

C25H32Cl2N4O — CID 126579503

IUPAC2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
SMILESCc1ccc(N2CCN(CC3(C=O)CCCN3)CC2)cc1NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl2N4O/c1-18-4-6-21(15-24(18)29-19(2)22-7-5-20(26)14-23(22)27)31-12-10-30(11-13-31)16-25(17-32)8-3-9-28-25/h4-7,14-15,17,19,28-29H,3,8-13,16H2,1-2H3
InChIKeyVYMPXBBIDGHRIC-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.92
Rot. Bonds7

About 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde

2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde (PubChem CID 126579503) has the molecular formula C25H32Cl2N4O and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
PubChem CID126579503
Molecular FormulaC25H32Cl2N4O
Molecular Weight475.46 g/mol
Exact Mass474.20
IUPAC Name2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
SMILESCc1ccc(N2CCN(CC3(C=O)CCCN3)CC2)cc1NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl2N4O/c1-18-4-6-21(15-24(18)29-19(2)22-7-5-20(26)14-23(22)27)31-12-10-30(11-13-31)16-25(17-32)8-3-9-28-25/h4-7,14-15,17,19,28-29H,3,8-13,16H2,1-2H3
InChIKeyVYMPXBBIDGHRIC-UHFFFAOYSA-N
XLogP4.92
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde 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

2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
CID 148937579
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile
CID 86689055
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
N-[1-(2,4-dichlorophenyl)ethyl]-2-propylpyrrolidine-2-carboxamide
CID 106974134
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxamide
CID 83080607
2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 115554408
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde (CID 126579503) is 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde is Cc1ccc(N2CCN(CC3(C=O)CCCN3)CC2)cc1NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde?
The InChIKey is VYMPXBBIDGHRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N4O/c1-18-4-6-21(15-24(18)29-19(2)22-7-5-20(26)14-23(22)27)31-12-10-30(11-13-31)16-25(17-32)8-3-9-28-25/h4-7,14-15,17,19,28-29H,3,8-13,16H2,1-2H3.
What are the key properties of 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde?
2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde has a molecular weight of 475.46 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 126579503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).