3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride

C20H33Cl2N3O2 — CID 67844766

IUPAC3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCC1CCC(NCc2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C20H31N3O2.2ClH/c24-20(25)10-5-16-1-6-18(7-2-16)22-15-17-3-8-19(9-4-17)23-13-11-21-12-14-23;;/h3-4,8-9,16,18,21-22H,1-2,5-7,10-15H2,(H,24,25);2*1H
InChIKeyQRNQBPAOFVGHHN-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.45
Rot. Bonds7

About 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride

3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride (PubChem CID 67844766) has the molecular formula C20H33Cl2N3O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride
PubChem CID67844766
Molecular FormulaC20H33Cl2N3O2
Molecular Weight418.41 g/mol
Exact Mass417.19
IUPAC Name3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCC1CCC(NCc2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C20H31N3O2.2ClH/c24-20(25)10-5-16-1-6-18(7-2-16)22-15-17-3-8-19(9-4-17)23-13-11-21-12-14-23;;/h3-4,8-9,16,18,21-22H,1-2,5-7,10-15H2,(H,24,25);2*1H
InChIKeyQRNQBPAOFVGHHN-UHFFFAOYSA-N
XLogP3.45
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride 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 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride (CID 67844766) is 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCC1CCC(NCc2ccc(N3CCNCC3)cc2)CC1.
What is the InChIKey of 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride?
The InChIKey is QRNQBPAOFVGHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.2ClH/c24-20(25)10-5-16-1-6-18(7-2-16)22-15-17-3-8-19(9-4-17)23-13-11-21-12-14-23;;/h3-4,8-9,16,18,21-22H,1-2,5-7,10-15H2,(H,24,25);2*1H.
What are the key properties of 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride?
3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-piperazin-1-ylphenyl)methylamino]cyclohexyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 67844766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).