[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride

C28H44Cl2N4O3 — CID 22878028

IUPAC[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride
SMILESCCCN(CCCCCCNCCc1ccc(NC(N)=O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.Cl.Cl
InChIInChI=1S/C28H42N4O3.2ClH/c1-2-18-32(24-12-13-25-22(20-24)9-14-26(33)27(25)34)19-6-4-3-5-16-30-17-15-21-7-10-23(11-8-21)31-28(29)35;;/h7-11,14,24,30,33-34H,2-6,12-13,15-20H2,1H3,(H3,29,31,35);2*1H/t24-;;/m0../s1
InChIKeyAZOCAVYTLQTYJU-ASMAMLKCSA-N
MW555.59 g/mol
LogP5.39
Rot. Bonds14

About [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride

[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride (PubChem CID 22878028) has the molecular formula C28H44Cl2N4O3 and a molecular weight of 555.59 g/mol. Its IUPAC name is [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride.

Molecular Properties

Compound Name[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride
PubChem CID22878028
Molecular FormulaC28H44Cl2N4O3
Molecular Weight555.59 g/mol
Exact Mass554.28
IUPAC Name[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride
SMILESCCCN(CCCCCCNCCc1ccc(NC(N)=O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.Cl.Cl
InChIInChI=1S/C28H42N4O3.2ClH/c1-2-18-32(24-12-13-25-22(20-24)9-14-26(33)27(25)34)19-6-4-3-5-16-30-17-15-21-7-10-23(11-8-21)31-28(29)35;;/h7-11,14,24,30,33-34H,2-6,12-13,15-20H2,1H3,(H3,29,31,35);2*1H/t24-;;/m0../s1
InChIKeyAZOCAVYTLQTYJU-ASMAMLKCSA-N
XLogP5.39
TPSA110.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;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 [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride?
The IUPAC name of [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride (CID 22878028) is [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride.
What is the SMILES notation for [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride?
The canonical SMILES for [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride is CCCN(CCCCCCNCCc1ccc(NC(N)=O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.Cl.Cl.
What is the InChIKey of [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride?
The InChIKey is AZOCAVYTLQTYJU-ASMAMLKCSA-N. The full InChI is InChI=1S/C28H42N4O3.2ClH/c1-2-18-32(24-12-13-25-22(20-24)9-14-26(33)27(25)34)19-6-4-3-5-16-30-17-15-21-7-10-23(11-8-21)31-28(29)35;;/h7-11,14,24,30,33-34H,2-6,12-13,15-20H2,1H3,(H3,29,31,35);2*1H/t24-;;/m0../s1.
What are the key properties of [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride?
[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride has a molecular weight of 555.59 g/mol, XLogP of 5.39, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride is sourced from PubChem (CID 22878028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).