N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C27H26N4O3 — CID 50765700

IUPACN-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2nc(CCc3ccc(NC(=O)CN4C(=O)C(C)Oc5ccccc54)cc3)[nH]c2c1
InChIInChI=1S/C27H26N4O3/c1-17-7-13-21-22(15-17)30-25(29-21)14-10-19-8-11-20(12-9-19)28-26(32)16-31-23-5-3-4-6-24(23)34-18(2)27(31)33/h3-9,11-13,15,18H,10,14,16H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyIUYVKZQLBZDASI-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.41
Rot. Bonds6

About N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 50765700) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID50765700
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC NameN-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2nc(CCc3ccc(NC(=O)CN4C(=O)C(C)Oc5ccccc54)cc3)[nH]c2c1
InChIInChI=1S/C27H26N4O3/c1-17-7-13-21-22(15-17)30-25(29-21)14-10-19-8-11-20(12-9-19)28-26(32)16-31-23-5-3-4-6-24(23)34-18(2)27(31)33/h3-9,11-13,15,18H,10,14,16H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyIUYVKZQLBZDASI-UHFFFAOYSA-N
XLogP4.41
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-phenylacetamide
CID 46290758
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide
CID 50765677
N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 94070093
2-cyclopentyl-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]acetamide
CID 46290733
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-quinolin-3-ylacetamide
CID 18146549
4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409301
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-oxochromene-3-carboxamide
CID 20930875
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24586754
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]cyclohexanecarboxamide
CID 46290730
N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 71898656
methyl 3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
CID 41293042
N-(6-ethyl-2-methylpyrimidin-4-yl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 124607935

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 50765700) is N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is Cc1ccc2nc(CCc3ccc(NC(=O)CN4C(=O)C(C)Oc5ccccc54)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is IUYVKZQLBZDASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-7-13-21-22(15-17)30-25(29-21)14-10-19-8-11-20(12-9-19)28-26(32)16-31-23-5-3-4-6-24(23)34-18(2)27(31)33/h3-9,11-13,15,18H,10,14,16H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 454.53 g/mol, XLogP of 4.41, 6 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-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 50765700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).