5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C19H24ClN5O — CID 169374261

IUPAC5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCc1oc2c(Cl)cc(N3C(N)=NC(N)=NC34CCCCC4)cc2c1C
InChIInChI=1S/C19H24ClN5O/c1-3-15-11(2)13-9-12(10-14(20)16(13)26-15)25-18(22)23-17(21)24-19(25)7-5-4-6-8-19/h9-10H,3-8H2,1-2H3,(H4,21,22,23,24)
InChIKeyQVBPDSSTFQSDND-UHFFFAOYSA-N
MW373.89 g/mol
LogP4.07
Rot. Bonds2

About 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374261) has the molecular formula C19H24ClN5O and a molecular weight of 373.89 g/mol. Its IUPAC name is 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374261
Molecular FormulaC19H24ClN5O
Molecular Weight373.89 g/mol
Exact Mass373.17
IUPAC Name5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCc1oc2c(Cl)cc(N3C(N)=NC(N)=NC34CCCCC4)cc2c1C
InChIInChI=1S/C19H24ClN5O/c1-3-15-11(2)13-9-12(10-14(20)16(13)26-15)25-18(22)23-17(21)24-19(25)7-5-4-6-8-19/h9-10H,3-8H2,1-2H3,(H4,21,22,23,24)
InChIKeyQVBPDSSTFQSDND-UHFFFAOYSA-N
XLogP4.07
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
5-(4-chloro-3-ethyl-2-methylquinolin-6-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377264
5-(4-chloro-3-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373756
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
CID 169374272
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
5-[3,5-bis(methylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376370
5-(2-ethyl-3H-benzimidazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375091
5-[2,3-dichloro-6-methyl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375079
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
5-(5-bromo-4-chloro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374201
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfonic acid
CID 169378350

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374261) is 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CCc1oc2c(Cl)cc(N3C(N)=NC(N)=NC34CCCCC4)cc2c1C.
What is the InChIKey of 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is QVBPDSSTFQSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O/c1-3-15-11(2)13-9-12(10-14(20)16(13)26-15)25-18(22)23-17(21)24-19(25)7-5-4-6-8-19/h9-10H,3-8H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 373.89 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).