N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C28H28N4O3 — CID 94070093

IUPACN-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCn1c(CCc2ccc(NC(=O)CN3C(=O)[C@H](C)Oc4ccccc43)cc2)nc2ccccc21
InChIInChI=1S/C28H28N4O3/c1-3-31-23-9-5-4-8-22(23)30-26(31)17-14-20-12-15-21(16-13-20)29-27(33)18-32-24-10-6-7-11-25(24)35-19(2)28(32)34/h4-13,15-16,19H,3,14,17-18H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyLRTLAPFLWNEJEQ-IBGZPJMESA-N
MW468.56 g/mol
LogP4.59
Rot. Bonds7

About N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 94070093) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID94070093
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC NameN-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCn1c(CCc2ccc(NC(=O)CN3C(=O)[C@H](C)Oc4ccccc43)cc2)nc2ccccc21
InChIInChI=1S/C28H28N4O3/c1-3-31-23-9-5-4-8-22(23)30-26(31)17-14-20-12-15-21(16-13-20)29-27(33)18-32-24-10-6-7-11-25(24)35-19(2)28(32)34/h4-13,15-16,19H,3,14,17-18H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyLRTLAPFLWNEJEQ-IBGZPJMESA-N
XLogP4.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 50765570
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18116758
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 50765700
N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]cyclopropanecarboxamide
CID 50765566
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-quinolin-3-ylacetamide
CID 18146549
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24586754
N-(4-butylphenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409217
N-(4-ethoxyphenyl)-2-[2-(2-phenylethyl)benzimidazol-1-yl]acetamide
CID 17031709
N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 71898656
N-(6-ethyl-2-methylpyrimidin-4-yl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 124607935
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 94070093) is N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is CCn1c(CCc2ccc(NC(=O)CN3C(=O)[C@H](C)Oc4ccccc43)cc2)nc2ccccc21.
What is the InChIKey of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is LRTLAPFLWNEJEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N4O3/c1-3-31-23-9-5-4-8-22(23)30-26(31)17-14-20-12-15-21(16-13-20)29-27(33)18-32-24-10-6-7-11-25(24)35-19(2)28(32)34/h4-13,15-16,19H,3,14,17-18H2,1-2H3,(H,29,33)/t19-/m0/s1.
What are the key properties of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 94070093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).