N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide

C27H24N4O2 — CID 5274480

IUPACN'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide
SMILESCCCC/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1
InChIInChI=1S/C27H24N4O2/c1-2-3-13-29-26(28)18-9-11-21-22(15-18)31-27(30-21)19-10-12-24-20(14-19)23(32)16-25(33-24)17-7-5-4-6-8-17/h4-12,14-16H,2-3,13H2,1H3,(H2,28,29)(H,30,31)
InChIKeyDPGYTSZYAOMUSY-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.51
Rot. Bonds6

About N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide

N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide (PubChem CID 5274480) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide
PubChem CID5274480
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC NameN'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide
SMILESCCCC/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1
InChIInChI=1S/C27H24N4O2/c1-2-3-13-29-26(28)18-9-11-21-22(15-18)31-27(30-21)19-10-12-24-20(14-19)23(32)16-25(33-24)17-7-5-4-6-8-17/h4-12,14-16H,2-3,13H2,1H3,(H2,28,29)(H,30,31)
InChIKeyDPGYTSZYAOMUSY-UHFFFAOYSA-N
XLogP5.51
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide (CID 5274480) is N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide is CCCC/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1.
What is the InChIKey of N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is DPGYTSZYAOMUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-2-3-13-29-26(28)18-9-11-21-22(15-18)31-27(30-21)19-10-12-24-20(14-19)23(32)16-25(33-24)17-7-5-4-6-8-17/h4-12,14-16H,2-3,13H2,1H3,(H2,28,29)(H,30,31).
What are the key properties of N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide?
N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 436.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-2-(4-oxo-2-phenylchromen-6-yl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 5274480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).