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

C26H22N4O2 — CID 5274479

IUPAC2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1
InChIInChI=1S/C26H22N4O2/c1-15(2)28-25(27)17-8-10-20-21(13-17)30-26(29-20)18-9-11-23-19(12-18)22(31)14-24(32-23)16-6-4-3-5-7-16/h3-15H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyKQPNESVUXSCCPN-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.12
Rot. Bonds4

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

2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 5274479) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
PubChem CID5274479
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1
InChIInChI=1S/C26H22N4O2/c1-15(2)28-25(27)17-8-10-20-21(13-17)30-26(29-20)18-9-11-23-19(12-18)22(31)14-24(32-23)16-6-4-3-5-7-16/h3-15H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyKQPNESVUXSCCPN-UHFFFAOYSA-N
XLogP5.12
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 4915580
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 3007950
2-[4-(6-phenoxyhexoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45271048
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 164947538
2-phenyl-6-(2H-tetrazol-5-yl)chromen-4-one
CID 2817492
2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45270220
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 155564769
2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45268536
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide
CID 15954617

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 5274479) is 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1.
What is the InChIKey of 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The InChIKey is KQPNESVUXSCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-15(2)28-25(27)17-8-10-20-21(13-17)30-26(29-20)18-9-11-23-19(12-18)22(31)14-24(32-23)16-6-4-3-5-7-16/h3-15H,1-2H3,(H2,27,28)(H,29,30).
What are the key properties of 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 422.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 5274479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).