N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C25H23N5O — CID 68631292

IUPACN-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCCC2NCc1ccc2oc(Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C25H23N5O/c1-2-8-19-18(7-1)28-23(29-19)14-24-30-21-13-16(10-11-22(21)31-24)15-27-20-9-3-5-17-6-4-12-26-25(17)20/h1-2,4,6-8,10-13,20,27H,3,5,9,14-15H2,(H,28,29)
InChIKeyGQHFAOOKTPWXDV-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.86
Rot. Bonds5

About N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 68631292) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID68631292
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC NameN-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCCC2NCc1ccc2oc(Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C25H23N5O/c1-2-8-19-18(7-1)28-23(29-19)14-24-30-21-13-16(10-11-22(21)31-24)15-27-20-9-3-5-17-6-4-12-26-25(17)20/h1-2,4,6-8,10-13,20,27H,3,5,9,14-15H2,(H,28,29)
InChIKeyGQHFAOOKTPWXDV-UHFFFAOYSA-N
XLogP4.86
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 68631292) is N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCCC2NCc1ccc2oc(Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is GQHFAOOKTPWXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-2-8-19-18(7-1)28-23(29-19)14-24-30-21-13-16(10-11-22(21)31-24)15-27-20-9-3-5-17-6-4-12-26-25(17)20/h1-2,4,6-8,10-13,20,27H,3,5,9,14-15H2,(H,28,29).
What are the key properties of N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 409.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1H-benzimidazol-2-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 68631292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).