5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C23H29N5O — CID 169374590

IUPAC5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cccc(OCCCc3ccccc3)c2)C(N)=N1
InChIInChI=1S/C23H29N5O/c24-21-26-22(25)28(23(27-21)14-5-2-6-15-23)19-12-7-13-20(17-19)29-16-8-11-18-9-3-1-4-10-18/h1,3-4,7,9-10,12-13,17H,2,5-6,8,11,14-16H2,(H4,24,25,26,27)
InChIKeyMMRZYGXQOOKGCP-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.81
Rot. Bonds6

About 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374590) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374590
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cccc(OCCCc3ccccc3)c2)C(N)=N1
InChIInChI=1S/C23H29N5O/c24-21-26-22(25)28(23(27-21)14-5-2-6-15-23)19-12-7-13-20(17-19)29-16-8-11-18-9-3-1-4-10-18/h1,3-4,7,9-10,12-13,17H,2,5-6,8,11,14-16H2,(H4,24,25,26,27)
InChIKeyMMRZYGXQOOKGCP-UHFFFAOYSA-N
XLogP3.81
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374690
5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377913
N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide
CID 169374580
5-[3-(methylaminomethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373682
5-(4-propoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377453
5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374987
6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine
CID 134116988
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 169375961
5-[3-(1H-imidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378203
5-(4-methoxy-3-phenylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374737
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
[5-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]furan-2-yl]methanol
CID 169376265

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374590) is 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cccc(OCCCc3ccccc3)c2)C(N)=N1.
What is the InChIKey of 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is MMRZYGXQOOKGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c24-21-26-22(25)28(23(27-21)14-5-2-6-15-23)19-12-7-13-20(17-19)29-16-8-11-18-9-3-1-4-10-18/h1,3-4,7,9-10,12-13,17H,2,5-6,8,11,14-16H2,(H4,24,25,26,27).
What are the key properties of 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 391.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).