N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H22N4O3 — CID 40716730

IUPACN-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1nc2ccccc2n1CCNC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-15-23-16-6-2-3-7-17(16)24(15)13-11-22-20(26)10-12-25-18-8-4-5-9-19(18)28-14-21(25)27/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyNGUUNCFCAVAZGF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.28
Rot. Bonds6

About N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 40716730) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID40716730
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1nc2ccccc2n1CCNC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H22N4O3/c1-15-23-16-6-2-3-7-17(16)24(15)13-11-22-20(26)10-12-25-18-8-4-5-9-19(18)28-14-21(25)27/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyNGUUNCFCAVAZGF-UHFFFAOYSA-N
XLogP2.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 18120811
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111775536
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46692780
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55636454
3-cyclopentyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 18086784
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
3-(cyclopropylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 61276333
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
6-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]hexanamide
CID 61275163

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 40716730) is N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is Cc1nc2ccccc2n1CCNC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is NGUUNCFCAVAZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-23-16-6-2-3-7-17(16)24(15)13-11-22-20(26)10-12-25-18-8-4-5-9-19(18)28-14-21(25)27/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 378.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 40716730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).