4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine

C21H33BrN4O — CID 137484852

IUPAC4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCCN(c1c(C)c(Br)cc2c1cnn2C)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C21H33BrN4O/c1-6-26(17-9-7-16(8-10-17)24(3)11-12-27-5)21-15(2)19(22)13-20-18(21)14-23-25(20)4/h13-14,16-17H,6-12H2,1-5H3
InChIKeyYOLAOMHYHYCTPS-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.36
Rot. Bonds7

About 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine

4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine (PubChem CID 137484852) has the molecular formula C21H33BrN4O and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine
PubChem CID137484852
Molecular FormulaC21H33BrN4O
Molecular Weight437.43 g/mol
Exact Mass436.18
IUPAC Name4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCCN(c1c(C)c(Br)cc2c1cnn2C)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C21H33BrN4O/c1-6-26(17-9-7-16(8-10-17)24(3)11-12-27-5)21-15(2)19(22)13-20-18(21)14-23-25(20)4/h13-14,16-17H,6-12H2,1-5H3
InChIKeyYOLAOMHYHYCTPS-UHFFFAOYSA-N
XLogP4.36
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine (CID 137484852) is 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine is CCN(c1c(C)c(Br)cc2c1cnn2C)C1CCC(N(C)CCOC)CC1.
What is the InChIKey of 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is YOLAOMHYHYCTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN4O/c1-6-26(17-9-7-16(8-10-17)24(3)11-12-27-5)21-15(2)19(22)13-20-18(21)14-23-25(20)4/h13-14,16-17H,6-12H2,1-5H3.
What are the key properties of 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine?
4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 437.43 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 137484852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).