[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride

C24H38Cl2N6O4 — CID 21435492

IUPAC[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride
SMILESCl.Cl.NC(=O)Nc1cc(CCNCCCCCCNCCc2ccc(O)c(NC(N)=O)c2)ccc1O
InChIInChI=1S/C24H36N6O4.2ClH/c25-23(33)29-19-15-17(5-7-21(19)31)9-13-27-11-3-1-2-4-12-28-14-10-18-6-8-22(32)20(16-18)30-24(26)34;;/h5-8,15-16,27-28,31-32H,1-4,9-14H2,(H3,25,29,33)(H3,26,30,34);2*1H
InChIKeyNGDUCXWDQMMPRY-UHFFFAOYSA-N
MW545.51 g/mol
LogP3.45
Rot. Bonds15

About [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride

[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride (PubChem CID 21435492) has the molecular formula C24H38Cl2N6O4 and a molecular weight of 545.51 g/mol. Its IUPAC name is [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride.

Molecular Properties

Compound Name[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride
PubChem CID21435492
Molecular FormulaC24H38Cl2N6O4
Molecular Weight545.51 g/mol
Exact Mass544.23
IUPAC Name[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride
SMILESCl.Cl.NC(=O)Nc1cc(CCNCCCCCCNCCc2ccc(O)c(NC(N)=O)c2)ccc1O
InChIInChI=1S/C24H36N6O4.2ClH/c25-23(33)29-19-15-17(5-7-21(19)31)9-13-27-11-3-1-2-4-12-28-14-10-18-6-8-22(32)20(16-18)30-24(26)34;;/h5-8,15-16,27-28,31-32H,1-4,9-14H2,(H3,25,29,33)(H3,26,30,34);2*1H
InChIKeyNGDUCXWDQMMPRY-UHFFFAOYSA-N
XLogP3.45
TPSA174.76 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 53.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride with MolForge

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Related Compounds

[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727
[5-(2-aminoethyl)-2-hydroxyphenyl]carbamothioic S-acid
CID 143055389
3-(3-benzamido-4-hydroxyphenyl)propanoic acid
CID 58017754
[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide
CID 70412138
[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea
CID 70412957
ethyl 2-(5-butyl-2-hydroxyanilino)-2-oxoacetate
CID 12803550
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 70044329
6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
CID 70044263
[4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenyl]urea;dihydrochloride
CID 22878028
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511
4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol
CID 19860198

Frequently Asked Questions

What is the IUPAC name of [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride?
The IUPAC name of [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride (CID 21435492) is [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride.
What is the SMILES notation for [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride?
The canonical SMILES for [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride is Cl.Cl.NC(=O)Nc1cc(CCNCCCCCCNCCc2ccc(O)c(NC(N)=O)c2)ccc1O.
What is the InChIKey of [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride?
The InChIKey is NGDUCXWDQMMPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O4.2ClH/c25-23(33)29-19-15-17(5-7-21(19)31)9-13-27-11-3-1-2-4-12-28-14-10-18-6-8-22(32)20(16-18)30-24(26)34;;/h5-8,15-16,27-28,31-32H,1-4,9-14H2,(H3,25,29,33)(H3,26,30,34);2*1H.
What are the key properties of [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride?
[5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride has a molecular weight of 545.51 g/mol, XLogP of 3.45, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[6-[2-[3-(carbamoylamino)-4-hydroxyphenyl]ethylamino]hexylamino]ethyl]-2-hydroxyphenyl]urea;dihydrochloride is sourced from PubChem (CID 21435492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).