1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate

C26H34ClN3O3 — CID 146577971

IUPAC1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate
SMILESC=C(O/C(C)=N/[C@H](C)CC)c1cc(C)ccc1C(=O)N(CC)[C@@H](C)COc1ccc(Cl)cn1
InChIInChI=1S/C26H34ClN3O3/c1-8-18(4)29-21(7)33-20(6)24-14-17(3)10-12-23(24)26(31)30(9-2)19(5)16-32-25-13-11-22(27)15-28-25/h10-15,18-19H,6,8-9,16H2,1-5,7H3/b29-21+/t18-,19+/m1/s1
InChIKeyVDKXMHRQHAOXQZ-NUMBFPJMSA-N
MW472.03 g/mol
LogP6.18
Rot. Bonds10

About 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate

1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate (PubChem CID 146577971) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate.

Molecular Properties

Compound Name1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate
PubChem CID146577971
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Name1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate
SMILESC=C(O/C(C)=N/[C@H](C)CC)c1cc(C)ccc1C(=O)N(CC)[C@@H](C)COc1ccc(Cl)cn1
InChIInChI=1S/C26H34ClN3O3/c1-8-18(4)29-21(7)33-20(6)24-14-17(3)10-12-23(24)26(31)30(9-2)19(5)16-32-25-13-11-22(27)15-28-25/h10-15,18-19H,6,8-9,16H2,1-5,7H3/b29-21+/t18-,19+/m1/s1
InChIKeyVDKXMHRQHAOXQZ-NUMBFPJMSA-N
XLogP6.18
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-6-methyl-3-(triazol-2-yl)pyridine-2-carboxamide
CID 138555467
N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 157137244
methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate
CID 145383235
4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 146577187
N-ethyl-6-methyl-2-(1-methyl-3H-pyrazol-1-ium-3-yl)-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]pyridine-3-carboxamide
CID 161223448
N-[1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-2-(4-ethyl-2-methyl-4H-1,3-oxazin-6-yl)-3-methylbenzamide
CID 145383225
N-ethyl-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577208
N-ethyl-2-fluoro-4-methyl-N-propan-2-ylbenzamide
CID 79776951
2-amino-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 61107492
N-ethyl-5-methyl-2-[methyl-[(Z)-oct-3-en-5-yn-3-yl]amino]-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide
CID 145383346
N-ethyl-2-(4-ethyl-2-methyl-4H-1,3-oxazin-6-yl)-4-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577493
N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
CID 146578935

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate?
The IUPAC name of 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate (CID 146577971) is 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate.
What is the SMILES notation for 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate?
The canonical SMILES for 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate is C=C(O/C(C)=N/[C@H](C)CC)c1cc(C)ccc1C(=O)N(CC)[C@@H](C)COc1ccc(Cl)cn1.
What is the InChIKey of 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate?
The InChIKey is VDKXMHRQHAOXQZ-NUMBFPJMSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-8-18(4)29-21(7)33-20(6)24-14-17(3)10-12-23(24)26(31)30(9-2)19(5)16-32-25-13-11-22(27)15-28-25/h10-15,18-19H,6,8-9,16H2,1-5,7H3/b29-21+/t18-,19+/m1/s1.
What are the key properties of 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate?
1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate has a molecular weight of 472.03 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate is sourced from PubChem (CID 146577971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).