N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene

C28H46N4 — CID 143637935

IUPACN'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene
SMILESCc1ccc(C)c(C)c1.Cc1ccccc1CCCCN1CCN(CCNCCN)CC1
InChIInChI=1S/C19H34N4.C9H12/c1-18-6-2-3-7-19(18)8-4-5-12-22-14-16-23(17-15-22)13-11-21-10-9-20;1-7-4-5-8(2)9(3)6-7/h2-3,6-7,21H,4-5,8-17,20H2,1H3;4-6H,1-3H3
InChIKeyGOVFEHXDRDPQMX-UHFFFAOYSA-N
MW438.70 g/mol
LogP4.10
Rot. Bonds10

About N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene

N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene (PubChem CID 143637935) has the molecular formula C28H46N4 and a molecular weight of 438.70 g/mol. Its IUPAC name is N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene.

Molecular Properties

Compound NameN'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene
PubChem CID143637935
Molecular FormulaC28H46N4
Molecular Weight438.70 g/mol
Exact Mass438.37
IUPAC NameN'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene
SMILESCc1ccc(C)c(C)c1.Cc1ccccc1CCCCN1CCN(CCNCCN)CC1
InChIInChI=1S/C19H34N4.C9H12/c1-18-6-2-3-7-19(18)8-4-5-12-22-14-16-23(17-15-22)13-11-21-10-9-20;1-7-4-5-8(2)9(3)6-7/h2-3,6-7,21H,4-5,8-17,20H2,1H3;4-6H,1-3H3
InChIKeyGOVFEHXDRDPQMX-UHFFFAOYSA-N
XLogP4.10
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.70
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene?
The IUPAC name of N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene (CID 143637935) is N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene.
What is the SMILES notation for N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene?
The canonical SMILES for N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene is Cc1ccc(C)c(C)c1.Cc1ccccc1CCCCN1CCN(CCNCCN)CC1.
What is the InChIKey of N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene?
The InChIKey is GOVFEHXDRDPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4.C9H12/c1-18-6-2-3-7-19(18)8-4-5-12-22-14-16-23(17-15-22)13-11-21-10-9-20;1-7-4-5-8(2)9(3)6-7/h2-3,6-7,21H,4-5,8-17,20H2,1H3;4-6H,1-3H3.
What are the key properties of N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene?
N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene has a molecular weight of 438.70 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[4-(2-methylphenyl)butyl]piperazin-1-yl]ethyl]ethane-1,2-diamine;1,2,4-trimethylbenzene is sourced from PubChem (CID 143637935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).