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

C21H32N6O — CID 169374987

IUPAC5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(OCCCN3CCCC3)cc2)C(N)=N1
InChIInChI=1S/C21H32N6O/c22-19-24-20(23)27(21(25-19)11-2-1-3-12-21)17-7-9-18(10-8-17)28-16-6-15-26-13-4-5-14-26/h7-10H,1-6,11-16H2,(H4,22,23,24,25)
InChIKeyWALPLEMTZWEHIZ-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.66
Rot. Bonds6

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

5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374987) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374987
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(OCCCN3CCCC3)cc2)C(N)=N1
InChIInChI=1S/C21H32N6O/c22-19-24-20(23)27(21(25-19)11-2-1-3-12-21)17-7-9-18(10-8-17)28-16-6-15-26-13-4-5-14-26/h7-10H,1-6,11-16H2,(H4,22,23,24,25)
InChIKeyWALPLEMTZWEHIZ-UHFFFAOYSA-N
XLogP2.66
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.66
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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Related Compounds

5-(4-propoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377453
10-(4-ethoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,8-diene-7,9-diamine;hydrochloride
CID 126460073
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
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374590
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
CID 134816752
1-[4-[3-[(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]propoxy]phenyl]ethanone
CID 56669826
7-[2-[4-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one;hydrochloride
CID 134816751
[4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 169375273

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374987) is 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(OCCCN3CCCC3)cc2)C(N)=N1.
What is the InChIKey of 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is WALPLEMTZWEHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c22-19-24-20(23)27(21(25-19)11-2-1-3-12-21)17-7-9-18(10-8-17)28-16-6-15-26-13-4-5-14-26/h7-10H,1-6,11-16H2,(H4,22,23,24,25).
What are the key properties of 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 384.53 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).