N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C20H23N5O2 — CID 39437289

IUPACN-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCN(C)[C@H](CNC(=O)CCn1nnc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C20H23N5O2/c1-24(2)18(15-8-4-3-5-9-15)14-21-19(26)12-13-25-20(27)16-10-6-7-11-17(16)22-23-25/h3-11,18H,12-14H2,1-2H3,(H,21,26)/t18-/m1/s1
InChIKeyWTQMLUAHSJIXBO-GOSISDBHSA-N
MW365.44 g/mol
LogP1.60
Rot. Bonds7

About N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 39437289) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID39437289
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCN(C)[C@H](CNC(=O)CCn1nnc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C20H23N5O2/c1-24(2)18(15-8-4-3-5-9-15)14-21-19(26)12-13-25-20(27)16-10-6-7-11-17(16)22-23-25/h3-11,18H,12-14H2,1-2H3,(H,21,26)/t18-/m1/s1
InChIKeyWTQMLUAHSJIXBO-GOSISDBHSA-N
XLogP1.60
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51265252
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 39444643
N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51266872
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
(2R)-N,N,4-trimethyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]pentanamide
CID 51950558
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 46446820
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 39437289) is N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CN(C)[C@H](CNC(=O)CCn1nnc2ccccc2c1=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is WTQMLUAHSJIXBO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-24(2)18(15-8-4-3-5-9-15)14-21-19(26)12-13-25-20(27)16-10-6-7-11-17(16)22-23-25/h3-11,18H,12-14H2,1-2H3,(H,21,26)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 365.44 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 39437289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).