N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine

C20H20N4O — CID 42190648

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine
SMILESc1cc2nonc2cc1CNCc1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C20H20N4O/c1-2-4-17-15(3-1)16-9-13(5-7-18(16)22-17)11-21-12-14-6-8-19-20(10-14)24-25-23-19/h5-10,21-22H,1-4,11-12H2
InChIKeyXJRQKIZKORLENG-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.87
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine

N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine (PubChem CID 42190648) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine
PubChem CID42190648
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine
SMILESc1cc2nonc2cc1CNCc1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C20H20N4O/c1-2-4-17-15(3-1)16-9-13(5-7-18(16)22-17)11-21-12-14-6-8-19-20(10-14)24-25-23-19/h5-10,21-22H,1-4,11-12H2
InChIKeyXJRQKIZKORLENG-UHFFFAOYSA-N
XLogP3.87
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine (CID 42190648) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine is c1cc2nonc2cc1CNCc1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine?
The InChIKey is XJRQKIZKORLENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-2-4-17-15(3-1)16-9-13(5-7-18(16)22-17)11-21-12-14-6-8-19-20(10-14)24-25-23-19/h5-10,21-22H,1-4,11-12H2.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine has a molecular weight of 332.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine is sourced from PubChem (CID 42190648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).