(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C20H22N4O3 — CID 121349793

IUPAC(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCOc1cc(C)ccc1[C@H](C)NC(=O)[C@H](C)n1nnc2ccccc2c1=O
InChIInChI=1S/C20H22N4O3/c1-12-9-10-15(18(11-12)27-4)13(2)21-19(25)14(3)24-20(26)16-7-5-6-8-17(16)22-23-24/h5-11,13-14H,1-4H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyAOPMTWFMINSQGV-KBPBESRZSA-N
MW366.42 g/mol
LogP2.55
Rot. Bonds5

About (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 121349793) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID121349793
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCOc1cc(C)ccc1[C@H](C)NC(=O)[C@H](C)n1nnc2ccccc2c1=O
InChIInChI=1S/C20H22N4O3/c1-12-9-10-15(18(11-12)27-4)13(2)21-19(25)14(3)24-20(26)16-7-5-6-8-17(16)22-23-24/h5-11,13-14H,1-4H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyAOPMTWFMINSQGV-KBPBESRZSA-N
XLogP2.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 121349793) is (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is COc1cc(C)ccc1[C@H](C)NC(=O)[C@H](C)n1nnc2ccccc2c1=O.
What is the InChIKey of (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is AOPMTWFMINSQGV-KBPBESRZSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12-9-10-15(18(11-12)27-4)13(2)21-19(25)14(3)24-20(26)16-7-5-6-8-17(16)22-23-24/h5-11,13-14H,1-4H3,(H,21,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 366.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 121349793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).