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

C22H27N3O3 — CID 8948495

IUPACN-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESCCN(CC)Cc1ccc(CNC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-3-25(4-2)15-17-11-9-16(10-12-17)14-23-21(26)13-20-22(27)24-18-7-5-6-8-19(18)28-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m0/s1
InChIKeyRPNVYPUOVSTNMQ-FQEVSTJZSA-N
MW381.48 g/mol
LogP2.93
Rot. Bonds8

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

N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 8948495) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID8948495
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESCCN(CC)Cc1ccc(CNC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-3-25(4-2)15-17-11-9-16(10-12-17)14-23-21(26)13-20-22(27)24-18-7-5-6-8-19(18)28-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m0/s1
InChIKeyRPNVYPUOVSTNMQ-FQEVSTJZSA-N
XLogP2.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium
CID 8948490
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8546401
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]acetamide
CID 59802846
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881665
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17488895
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9069125
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881642
4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid
CID 120528611
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 8948495) is N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is CCN(CC)Cc1ccc(CNC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1.
What is the InChIKey of N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is RPNVYPUOVSTNMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-25(4-2)15-17-11-9-16(10-12-17)14-23-21(26)13-20-22(27)24-18-7-5-6-8-19(18)28-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m0/s1.
What are the key properties of N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 8948495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).