4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide

C22H28N4O3 — CID 18094585

IUPAC4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide
SMILESCCN1CC(CN(C)CC(=O)Nc2ccc(C(=O)NC)cc2)Oc2ccccc21
InChIInChI=1S/C22H28N4O3/c1-4-26-14-18(29-20-8-6-5-7-19(20)26)13-25(3)15-21(27)24-17-11-9-16(10-12-17)22(28)23-2/h5-12,18H,4,13-15H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyKRRVXZGIKAMUOH-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.20
Rot. Bonds7

About 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide

4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide (PubChem CID 18094585) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide
PubChem CID18094585
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide
SMILESCCN1CC(CN(C)CC(=O)Nc2ccc(C(=O)NC)cc2)Oc2ccccc21
InChIInChI=1S/C22H28N4O3/c1-4-26-14-18(29-20-8-6-5-7-19(20)26)13-25(3)15-21(27)24-17-11-9-16(10-12-17)22(28)23-2/h5-12,18H,4,13-15H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyKRRVXZGIKAMUOH-UHFFFAOYSA-N
XLogP2.20
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide with MolForge

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetamide
CID 18288660
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide
CID 18094513
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-phenoxyphenyl)acetamide
CID 18268985
2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 41236700
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide
CID 17489542
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 25386597
4-[[2-(dimethylamino)acetyl]amino]-N-methylbenzamide
CID 54843994
N-(3-chloro-4-cyanophenyl)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetamide
CID 39895294
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 95153970
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide (CID 18094585) is 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide is CCN1CC(CN(C)CC(=O)Nc2ccc(C(=O)NC)cc2)Oc2ccccc21.
What is the InChIKey of 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide?
The InChIKey is KRRVXZGIKAMUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-26-14-18(29-20-8-6-5-7-19(20)26)13-25(3)15-21(27)24-17-11-9-16(10-12-17)22(28)23-2/h5-12,18H,4,13-15H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide?
4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 18094585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).