(2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C16H22N4O3 — CID 94022861

IUPAC(2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCOc1ccc([C@H](C)NC(=O)[C@@H](C)n2cncn2)cc1OC
InChIInChI=1S/C16H22N4O3/c1-5-23-14-7-6-13(8-15(14)22-4)11(2)19-16(21)12(3)20-10-17-9-18-20/h6-12H,5H2,1-4H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyBPELQJBZTJDUJU-NWDGAFQWSA-N
MW318.38 g/mol
LogP2.12
Rot. Bonds7

About (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94022861) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID94022861
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCOc1ccc([C@H](C)NC(=O)[C@@H](C)n2cncn2)cc1OC
InChIInChI=1S/C16H22N4O3/c1-5-23-14-7-6-13(8-15(14)22-4)11(2)19-16(21)12(3)20-10-17-9-18-20/h6-12H,5H2,1-4H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyBPELQJBZTJDUJU-NWDGAFQWSA-N
XLogP2.12
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-imidazol-1-ylpropanamide
CID 94446827
(2S)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34952535
(2R)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885683
(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885687
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 46415728
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119994
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 99950807
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94021113
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46448222
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
1-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 56808444

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 94022861) is (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is CCOc1ccc([C@H](C)NC(=O)[C@@H](C)n2cncn2)cc1OC.
What is the InChIKey of (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is BPELQJBZTJDUJU-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-5-23-14-7-6-13(8-15(14)22-4)11(2)19-16(21)12(3)20-10-17-9-18-20/h6-12H,5H2,1-4H3,(H,19,21)/t11-,12+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 318.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94022861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).