4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide

C31H30N6O — CID 59849317

IUPAC4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide
SMILESO=C(NNc1ccccc1)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C31H30N6O/c38-31(36-35-25-10-2-1-3-11-25)24-17-15-22(16-18-24)20-37(21-29-33-26-12-4-5-13-27(26)34-29)28-14-6-8-23-9-7-19-32-30(23)28/h1-5,7,9-13,15-19,28,35H,6,8,14,20-21H2,(H,33,34)(H,36,38)
InChIKeyGQPCDZJEDUURSJ-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.79
Rot. Bonds8

About 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide

4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide (PubChem CID 59849317) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide.

Molecular Properties

Compound Name4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide
PubChem CID59849317
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide
SMILESO=C(NNc1ccccc1)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C31H30N6O/c38-31(36-35-25-10-2-1-3-11-25)24-17-15-22(16-18-24)20-37(21-29-33-26-12-4-5-13-27(26)34-29)28-14-6-8-23-9-7-19-32-30(23)28/h1-5,7,9-13,15-19,28,35H,6,8,14,20-21H2,(H,33,34)(H,36,38)
InChIKeyGQPCDZJEDUURSJ-UHFFFAOYSA-N
XLogP5.79
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide?
The IUPAC name of 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide (CID 59849317) is 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide.
What is the SMILES notation for 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide?
The canonical SMILES for 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide is O=C(NNc1ccccc1)c1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.
What is the InChIKey of 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide?
The InChIKey is GQPCDZJEDUURSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c38-31(36-35-25-10-2-1-3-11-25)24-17-15-22(16-18-24)20-37(21-29-33-26-12-4-5-13-27(26)34-29)28-14-6-8-23-9-7-19-32-30(23)28/h1-5,7,9-13,15-19,28,35H,6,8,14,20-21H2,(H,33,34)(H,36,38).
What are the key properties of 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide?
4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide has a molecular weight of 502.62 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N'-phenylbenzohydrazide is sourced from PubChem (CID 59849317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).