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

C22H27ClN6 — CID 169374916

IUPAC5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(Nc1ccc(Cl)cc1N1C(N)=NC(N)=NC12CCCCC2)c1ccccc1
InChIInChI=1S/C22H27ClN6/c1-15(16-8-4-2-5-9-16)26-18-11-10-17(23)14-19(18)29-21(25)27-20(24)28-22(29)12-6-3-7-13-22/h2,4-5,8-11,14-15,26H,3,6-7,12-13H2,1H3,(H4,24,25,27,28)
InChIKeyZXAIEBBERYGENR-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.62
Rot. Bonds4

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

5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374916) has the molecular formula C22H27ClN6 and a molecular weight of 410.95 g/mol. Its IUPAC name is 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374916
Molecular FormulaC22H27ClN6
Molecular Weight410.95 g/mol
Exact Mass410.20
IUPAC Name5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(Nc1ccc(Cl)cc1N1C(N)=NC(N)=NC12CCCCC2)c1ccccc1
InChIInChI=1S/C22H27ClN6/c1-15(16-8-4-2-5-9-16)26-18-11-10-17(23)14-19(18)29-21(25)27-20(24)28-22(29)12-6-3-7-13-22/h2,4-5,8-11,14-15,26H,3,6-7,12-13H2,1H3,(H4,24,25,27,28)
InChIKeyZXAIEBBERYGENR-UHFFFAOYSA-N
XLogP4.62
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-propan-2-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378039
N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide
CID 169374574
5-[2-(cyclopropylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377070
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
5-(3,4-difluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375741
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
5-(4-bromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373845
2,4-dichloro-N-(1-phenylethyl)aniline
CID 43082155
5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375995
5-(2,6-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373513
5-(4-chloro-3-ethyl-2-methylquinolin-6-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377264

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374916) is 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC(Nc1ccc(Cl)cc1N1C(N)=NC(N)=NC12CCCCC2)c1ccccc1.
What is the InChIKey of 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is ZXAIEBBERYGENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6/c1-15(16-8-4-2-5-9-16)26-18-11-10-17(23)14-19(18)29-21(25)27-20(24)28-22(29)12-6-3-7-13-22/h2,4-5,8-11,14-15,26H,3,6-7,12-13H2,1H3,(H4,24,25,27,28).
What are the key properties of 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 410.95 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-(1-phenylethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).