2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride

C21H29ClN6O2 — CID 173211304

IUPAC2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride
SMILESCl.Nc1ccc(N)c(OCCCCn2cncc2CCOc2cc(N)ccc2N)c1
InChIInChI=1S/C21H28N6O2.ClH/c22-15-3-5-18(24)20(11-15)28-9-2-1-8-27-14-26-13-17(27)7-10-29-21-12-16(23)4-6-19(21)25;/h3-6,11-14H,1-2,7-10,22-25H2;1H
InChIKeyBUQASOQIBCDIHQ-UHFFFAOYSA-N
MW432.96 g/mol
LogP3.11
Rot. Bonds10

About 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride

2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride (PubChem CID 173211304) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride
PubChem CID173211304
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride
SMILESCl.Nc1ccc(N)c(OCCCCn2cncc2CCOc2cc(N)ccc2N)c1
InChIInChI=1S/C21H28N6O2.ClH/c22-15-3-5-18(24)20(11-15)28-9-2-1-8-27-14-26-13-17(27)7-10-29-21-12-16(23)4-6-19(21)25;/h3-6,11-14H,1-2,7-10,22-25H2;1H
InChIKeyBUQASOQIBCDIHQ-UHFFFAOYSA-N
XLogP3.11
TPSA140.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[2-(2,5-diaminophenoxy)ethyl]-3-methylimidazol-1-ium-1-yl]propoxy]benzene-1,4-diamine
CID 87456420
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175
3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79830262
2-[3-(2-methoxyethyl)imidazol-4-yl]ethanamine
CID 114717344
2-[3-(3-methylsulfonylpropyl)imidazol-4-yl]ethanamine
CID 114718577
4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 103009202
2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine
CID 176909469
2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]benzene-1,4-diamine;chloride;dihydrochloride
CID 140675039
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
CID 106955136
2-(3-imidazol-1-ylpropoxy)-4-methylaniline
CID 54961228

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride?
The IUPAC name of 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride (CID 173211304) is 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride.
What is the SMILES notation for 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride?
The canonical SMILES for 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride is Cl.Nc1ccc(N)c(OCCCCn2cncc2CCOc2cc(N)ccc2N)c1.
What is the InChIKey of 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride?
The InChIKey is BUQASOQIBCDIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.ClH/c22-15-3-5-18(24)20(11-15)28-9-2-1-8-27-14-26-13-17(27)7-10-29-21-12-16(23)4-6-19(21)25;/h3-6,11-14H,1-2,7-10,22-25H2;1H.
What are the key properties of 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride?
2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride has a molecular weight of 432.96 g/mol, XLogP of 3.11, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(2,5-diaminophenoxy)ethyl]imidazol-1-yl]butoxy]benzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 173211304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).