N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C22H22N4O3 — CID 138993036

IUPACN-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O
InChIInChI=1S/C22H22N4O3/c1-16-22(28)26(19-8-4-5-9-20(19)29-16)14-21(27)24-12-17-6-2-3-7-18(17)13-25-11-10-23-15-25/h2-11,15-16H,12-14H2,1H3,(H,24,27)
InChIKeyAPDWSVXMMWFNCP-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.36
Rot. Bonds6

About N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 138993036) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID138993036
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O
InChIInChI=1S/C22H22N4O3/c1-16-22(28)26(19-8-4-5-9-20(19)29-16)14-21(27)24-12-17-6-2-3-7-18(17)13-25-11-10-23-15-25/h2-11,15-16H,12-14H2,1H3,(H,24,27)
InChIKeyAPDWSVXMMWFNCP-UHFFFAOYSA-N
XLogP2.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide with MolForge

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Related Compounds

N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 136564089
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
N-[2-(ethylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119507397
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 94017865
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55452694
2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245083
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
N-[2-(diethylamino)-2-phenylethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18167207

Frequently Asked Questions

What is the IUPAC name of N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 138993036) is N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O.
What is the InChIKey of N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is APDWSVXMMWFNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-16-22(28)26(19-8-4-5-9-20(19)29-16)14-21(27)24-12-17-6-2-3-7-18(17)13-25-11-10-23-15-25/h2-11,15-16H,12-14H2,1H3,(H,24,27).
What are the key properties of N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 390.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 138993036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).