1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea

C20H22N4O3 — CID 56995536

IUPAC1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea
SMILESCCN(C(N)=O)c1ccc2nc(N[C@@H](C)c3ccccc3)oc(=O)c2c1C
InChIInChI=1S/C20H22N4O3/c1-4-24(19(21)26)16-11-10-15-17(12(16)2)18(25)27-20(23-15)22-13(3)14-8-6-5-7-9-14/h5-11,13H,4H2,1-3H3,(H2,21,26)(H,22,23)/t13-/m0/s1
InChIKeyCGKITUQSGSISBP-ZDUSSCGKSA-N
MW366.42 g/mol
LogP3.57
Rot. Bonds5

About 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea

1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea (PubChem CID 56995536) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea
PubChem CID56995536
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea
SMILESCCN(C(N)=O)c1ccc2nc(N[C@@H](C)c3ccccc3)oc(=O)c2c1C
InChIInChI=1S/C20H22N4O3/c1-4-24(19(21)26)16-11-10-15-17(12(16)2)18(25)27-20(23-15)22-13(3)14-8-6-5-7-9-14/h5-11,13H,4H2,1-3H3,(H2,21,26)(H,22,23)/t13-/m0/s1
InChIKeyCGKITUQSGSISBP-ZDUSSCGKSA-N
XLogP3.57
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea with MolForge

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Related Compounds

6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one
CID 23444568
2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one
CID 23444477
N-(1-phenylethyl)-1,3-benzoxazol-2-amine
CID 47146208
tert-butyl-[5-methyl-2-[[(2S)-1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamic acid
CID 57283728
[2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid
CID 70204094
[5-methyl-2-[(4-methylsulfonyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-4-oxo-3,1-benzoxazin-6-yl]urea
CID 23444409
2-[(1-methoxy-3-phenylpropan-2-yl)amino]-5-methyl-3,1-benzoxazin-4-one
CID 15955767
5-methyl-4-N-(1-phenylethyl)-2-propylpyrimidine-4,6-diamine
CID 80981407
N-ethyl-4-methyl-N-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]benzamide
CID 11210607
N-ethyl-N-phenyl-5-(1-phenylethylamino)pyridine-2-carboxamide
CID 109189023
2-[[(1S)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 141139654
N-ethyl-N-(3-methylphenyl)-6-(1-phenylethylamino)pyridazine-3-carboxamide
CID 109118810

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea?
The IUPAC name of 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea (CID 56995536) is 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea.
What is the SMILES notation for 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea?
The canonical SMILES for 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea is CCN(C(N)=O)c1ccc2nc(N[C@@H](C)c3ccccc3)oc(=O)c2c1C.
What is the InChIKey of 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea?
The InChIKey is CGKITUQSGSISBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-4-24(19(21)26)16-11-10-15-17(12(16)2)18(25)27-20(23-15)22-13(3)14-8-6-5-7-9-14/h5-11,13H,4H2,1-3H3,(H2,21,26)(H,22,23)/t13-/m0/s1.
What are the key properties of 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea?
1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea has a molecular weight of 366.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea is sourced from PubChem (CID 56995536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).