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

C17H25N5O3 — CID 94119994

IUPAC1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCOc1ccc([C@@H](C)NC(=O)N[C@@H](C)c2nncn2C)cc1OC
InChIInChI=1S/C17H25N5O3/c1-6-25-14-8-7-13(9-15(14)24-5)11(2)19-17(23)20-12(3)16-21-18-10-22(16)4/h7-12H,6H2,1-5H3,(H2,19,20,23)/t11-,12+/m1/s1
InChIKeyPIILTERUBFBRDF-NEPJUHHUSA-N
MW347.42 g/mol
LogP2.34
Rot. Bonds7

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

1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 94119994) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID94119994
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCOc1ccc([C@@H](C)NC(=O)N[C@@H](C)c2nncn2C)cc1OC
InChIInChI=1S/C17H25N5O3/c1-6-25-14-8-7-13(9-15(14)24-5)11(2)19-17(23)20-12(3)16-21-18-10-22(16)4/h7-12H,6H2,1-5H3,(H2,19,20,23)/t11-,12+/m1/s1
InChIKeyPIILTERUBFBRDF-NEPJUHHUSA-N
XLogP2.34
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-ethoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62119351
(2R)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
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N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 99950807
(2S)-2-chloro-N-[2-[[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]carbamoylamino]ethyl]propanamide
CID 124885687
1-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94251748
(2R)-N-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-imidazol-1-ylpropanamide
CID 94446827
(2R)-N-[(1S)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94022861
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95133756
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 133204349
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111297747
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
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CID 99949595

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 94119994) is 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CCOc1ccc([C@@H](C)NC(=O)N[C@@H](C)c2nncn2C)cc1OC.
What is the InChIKey of 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is PIILTERUBFBRDF-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-6-25-14-8-7-13(9-15(14)24-5)11(2)19-17(23)20-12(3)16-21-18-10-22(16)4/h7-12H,6H2,1-5H3,(H2,19,20,23)/t11-,12+/m1/s1.
What are the key properties of 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 347.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 94119994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).