(2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C19H22N4O3 — CID 27403354

IUPAC(2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)n2nnc3ccccc32)cc1OC
InChIInChI=1S/C19H22N4O3/c1-13(23-16-7-5-4-6-15(16)21-22-23)19(24)20-11-10-14-8-9-17(25-2)18(12-14)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyNUWVBVDBFQTGEI-ZDUSSCGKSA-N
MW354.41 g/mol
LogP2.37
Rot. Bonds7

About (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

(2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 27403354) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID27403354
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)n2nnc3ccccc32)cc1OC
InChIInChI=1S/C19H22N4O3/c1-13(23-16-7-5-4-6-15(16)21-22-23)19(24)20-11-10-14-8-9-17(25-2)18(12-14)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyNUWVBVDBFQTGEI-ZDUSSCGKSA-N
XLogP2.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 27403354) is (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)[C@H](C)n2nnc3ccccc32)cc1OC.
What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is NUWVBVDBFQTGEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13(23-16-7-5-4-6-15(16)21-22-23)19(24)20-11-10-14-8-9-17(25-2)18(12-14)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,20,24)/t13-/m0/s1.
What are the key properties of (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
(2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 354.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 27403354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).