5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

C17H25Cl2N5O2 — CID 56680535

IUPAC5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C17H24ClN5O2.ClH/c18-13-5-7-14(8-6-13)24-11-4-12-25-23-16(20)21-15(19)22-17(23)9-2-1-3-10-17;/h5-8H,1-4,9-12H2,(H4,19,20,21,22);1H
InChIKeyCLHLQJWSSFUPHN-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.07
Rot. Bonds6

About 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 56680535) has the molecular formula C17H25Cl2N5O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID56680535
Molecular FormulaC17H25Cl2N5O2
Molecular Weight402.33 g/mol
Exact Mass401.14
IUPAC Name5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCl.NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C17H24ClN5O2.ClH/c18-13-5-7-14(8-6-13)24-11-4-12-25-23-16(20)21-15(19)22-17(23)9-2-1-3-10-17;/h5-8H,1-4,9-12H2,(H4,19,20,21,22);1H
InChIKeyCLHLQJWSSFUPHN-UHFFFAOYSA-N
XLogP3.07
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 56680535) is 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is Cl.NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1.
What is the InChIKey of 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is CLHLQJWSSFUPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O2.ClH/c18-13-5-7-14(8-6-13)24-11-4-12-25-23-16(20)21-15(19)22-17(23)9-2-1-3-10-17;/h5-8H,1-4,9-12H2,(H4,19,20,21,22);1H.
What are the key properties of 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 402.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 56680535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).