N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide

C26H21N3O3 — CID 20930875

IUPACN-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc2nc(CCc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3)[nH]c2c1
InChIInChI=1S/C26H21N3O3/c1-16-6-12-21-22(14-16)29-24(28-21)13-9-17-7-10-19(11-8-17)27-25(30)20-15-18-4-2-3-5-23(18)32-26(20)31/h2-8,10-12,14-15H,9,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyYSYAUOIAWVXNLO-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.02
Rot. Bonds5

About N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide

N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide (PubChem CID 20930875) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide
PubChem CID20930875
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC NameN-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide
SMILESCc1ccc2nc(CCc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3)[nH]c2c1
InChIInChI=1S/C26H21N3O3/c1-16-6-12-21-22(14-16)29-24(28-21)13-9-17-7-10-19(11-8-17)27-25(30)20-15-18-4-2-3-5-23(18)32-26(20)31/h2-8,10-12,14-15H,9,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyYSYAUOIAWVXNLO-UHFFFAOYSA-N
XLogP5.02
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-3H-benzimidazol-5-yl)-2-oxochromene-3-carboxamide
CID 110743882
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-phenylacetamide
CID 46290758
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 3632936
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
2-chloro-N-[3-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]benzamide
CID 46328366
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
2-cyclopentyl-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide
CID 46290733
N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794539
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]cyclohexanecarboxamide
CID 46290730
2-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328977
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 50765700

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide (CID 20930875) is N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide is Cc1ccc2nc(CCc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is YSYAUOIAWVXNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-16-6-12-21-22(14-16)29-24(28-21)13-9-17-7-10-19(11-8-17)27-25(30)20-15-18-4-2-3-5-23(18)32-26(20)31/h2-8,10-12,14-15H,9,13H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide?
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 20930875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).