3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide

C21H18ClN3O2 — CID 91100746

IUPAC3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)C=Cc1ccc(Cl)cc1)c1cccc(Oc2cncnc2)c1
InChIInChI=1S/C21H18ClN3O2/c1-15(25-21(26)10-7-16-5-8-18(22)9-6-16)17-3-2-4-19(11-17)27-20-12-23-14-24-13-20/h2-15H,1H3,(H,25,26)/t15-/m0/s1
InChIKeyZNDQHEKHUOEEFW-HNNXBMFYSA-N
MW379.85 g/mol
LogP4.81
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide

3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide (PubChem CID 91100746) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide
PubChem CID91100746
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)C=Cc1ccc(Cl)cc1)c1cccc(Oc2cncnc2)c1
InChIInChI=1S/C21H18ClN3O2/c1-15(25-21(26)10-7-16-5-8-18(22)9-6-16)17-3-2-4-19(11-17)27-20-12-23-14-24-13-20/h2-15H,1H3,(H,25,26)/t15-/m0/s1
InChIKeyZNDQHEKHUOEEFW-HNNXBMFYSA-N
XLogP4.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-pyridin-4-yl-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791792
(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473276
(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
CID 20791748
(E)-3-phenyl-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791754
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10428785
(E)-3-(3-methylphenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791769
(E)-3-(4-chlorophenyl)-N-[(1R)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 7899703
(E)-3-(4-chloro-2-fluorophenyl)-N-[1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473312
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 94016154
(E)-N-[1-(4-chlorophenyl)ethyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 42950724
(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473232

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide (CID 91100746) is 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide is C[C@H](NC(=O)C=Cc1ccc(Cl)cc1)c1cccc(Oc2cncnc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide?
The InChIKey is ZNDQHEKHUOEEFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-15(25-21(26)10-7-16-5-8-18(22)9-6-16)17-3-2-4-19(11-17)27-20-12-23-14-24-13-20/h2-15H,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide?
3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide has a molecular weight of 379.85 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 91100746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).