2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol

C20H21ClN6O2 — CID 11361958

IUPAC2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N(CCO)CCO)nc2n2cncc12
InChIInChI=1S/C20H21ClN6O2/c1-13-3-2-4-14(21)18(13)25-19-16-11-22-12-27(16)20-15(23-19)5-6-17(24-20)26(7-9-28)8-10-29/h2-6,11-12,28-29H,7-10H2,1H3,(H,23,25)
InChIKeyIMRLIAGZFWEFLM-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.77
Rot. Bonds7

About 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol

2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 11361958) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID11361958
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N(CCO)CCO)nc2n2cncc12
InChIInChI=1S/C20H21ClN6O2/c1-13-3-2-4-14(21)18(13)25-19-16-11-22-12-27(16)20-15(23-19)5-6-17(24-20)26(7-9-28)8-10-29/h2-6,11-12,28-29H,7-10H2,1H3,(H,23,25)
InChIKeyIMRLIAGZFWEFLM-UHFFFAOYSA-N
XLogP2.77
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol (CID 11361958) is 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol is Cc1cccc(Cl)c1Nc1nc2ccc(N(CCO)CCO)nc2n2cncc12.
What is the InChIKey of 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is IMRLIAGZFWEFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-13-3-2-4-14(21)18(13)25-19-16-11-22-12-27(16)20-15(23-19)5-6-17(24-20)26(7-9-28)8-10-29/h2-6,11-12,28-29H,7-10H2,1H3,(H,23,25).
What are the key properties of 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 412.88 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 11361958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).